cyclosporin A [Ligand Id: 1024] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL160 (27-400, ANTIBIOTIC S-7481F1, Atopica, Capimune, Capsorin, Cequa, Ciclosporin, Ciclosporin a, Ciclosporina, Ciclosporine, Ciclosporinum, Cyclosporin, Cyclosporin a, Cyclosporine, Cyclosporine a, Cyclosporine microemulsion, Cyclosporine, modified, Deximune, Equoral, Gengraf, Ikervis, Mitogard, Neoplanta, Neoral, Neurostat, NSC-290193, OL-27-400, Optimmune, Ramihyphin a, Restasis, Restasis multidose, Sandimmun, Sandimmune, SANG-35, Sangcya, SDZ-OXL-400, Vanquoral, Verkazia, Vevye, Zinograf me) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| ABCG2/ATP-binding cassette sub-family G member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5393] [GtoPdb: 792] [UniProtKB: Q9UNQ0] | ||||||||
| GtoPdb | Inhibition of ABCG2-ATPase activity induced by substrate binding. | - | 6.3 | pKi | 500 | nM | Ki | Biochem Biophys Res Commun (2001) 285: 111-7 [PMID:11437380] |
| ChEMBL | TP_TRANSPORTER: inhibition of ATPase in membrane vesicle from BCRP-expressing Sf9 cells | F | 6.3 | pKi | 500 | nM | Ki | Biochem Biophys Res Commun (2001) 285: 111-117 [PMID:11437380] |
| ChEMBL | Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay | B | 4.2 | pIC50 | 63095.73 | nM | IC50 | Bioorg Med Chem (2008) 16: 8224-8236 [PMID:18678495] |
| ChEMBL | Inhibition of sulfasalazine-stimulated BCRP ATP ase activity (unknown origin) | B | 5.18 | pIC50 | >6568 | nM | IC50 | J Med Chem (2021) 64: 3677-3693 [PMID:33729781] |
| ChEMBL | Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells mediated pheophorbide A efflux and measured after 90 mins by FACSflow cytometry | B | 5.37 | pIC50 | 4300 | nM | IC50 | Eur J Med Chem (2022) 237: 114346-114346 [PMID:35483322] |
| ChEMBL | Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay | B | 5.76 | pEC50 | 1750 | nM | EC50 | J Med Chem (2019) 62: 8578-8608 [PMID:31465686] |
| Sodium/bile acid and sulphated solute cotransporter 1/Bile acid transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5287] [GtoPdb: 959] [UniProtKB: Q14973] | ||||||||
| GtoPdb | - | - | 5.12 | pKi | 7600 | nM | Ki | Mol Pharm (2013) 10: 1008-19 [PMID:23339484] |
| GtoPdb | - | - | 6 | pIC50 | 1000 | nM | IC50 | J Pharmacol Exp Ther (1999) 291: 1204-9 [PMID:10565843] |
| ChEMBL | TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells | F | 6 | pIC50 | 1000 | nM | IC50 | J Pharmacol Exp Ther (1999) 291: 1204-1209 [PMID:10565843] |
| ABCB11/Bile salt export pump in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6020] [GtoPdb: 778] [UniProtKB: O95342] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of Taurochenodeoxycholate uptake(CsA 30uM, 30 % of control) in membrane vesicles prepared from High Five cells infected with the ABCB11 baculovirus | F | 5.02 | pKi | 9500 | nM | Ki | Gastroenterology (2002) 123: 1649-1658 [PMID:12404239] |
| ChEMBL | TP_TRANSPORTER: increase in dihydrofluorescein intracellular accumulation (dihydrofluorescein: 1 uM) in SK-E2 cells (expressing BSEP) | F | 5.11 | pIC50 | 7800 | nM | IC50 | Pharm Res (2003) 20: 537-544 [PMID:12739759] |
| ChEMBL | TP_TRANSPORTER: increase in bodipy intracellular accumulation (Bodipy: 0.2 uM) in SK-E2 cells (expressing BSEP) | F | 5.12 | pIC50 | 7500 | nM | IC50 | Pharm Res (2003) 20: 537-544 [PMID:12739759] |
| ChEMBL | Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake | B | 6.3 | pIC50 | 500 | nM | IC50 | Drug Metab Dispos (2012) 40: 130-138 [PMID:21965623] |
| ChEMBL | Inhibition Assay: To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was used. The Test Articles (TAs) (at 0.068, 0.2, 0.62, 1.8, 5.5, 16.7 and 50 uM) were incubated with efflux transporter membrane vesicles (Solvo Biotechnology Inc.) both in the absence and presence of 4 mM ATP to distinguish between transporter mediated uptake and passive diffusion of TA's into the vesicles. In the case of MRP2 and MRP3 transporters reactions were carried out in the presence of 2 mM glutathione. Reaction mixtures were preincubated for ten minutes at 37 C. Reactions were started by the addition of 25 ul of 12 mM MgATP (4 mM final concentration in assay) or assay buffer for background controls. Reactions were stopped by adding 200 ul of ice-cold washing buffer and immediately followed by filtration on glass fiber filters in a 96-well format (filter plate). | B | 6.34 | pIC50 | 460 | nM | IC50 | US-9090657-B2. Compound and methods for its production (2015) |
| ABCB11/Bile salt export pump in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2073674] [GtoPdb: 778] [UniProtKB: O70127] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of Taurocholate uptake in membrane vesicles from Bsep-expressing Sf9 cells | F | 6.52 | pKi | 300 | nM | Ki | Gastroenterology (2000) 118: 422-430 [PMID:10648470] |
| ChEMBL | Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake | B | 6.22 | pIC50 | 600 | nM | IC50 | Drug Metab Dispos (2012) 40: 130-138 [PMID:21965623] |
| Calcineurin B alpha in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2082] [UniProtKB: P63098] | ||||||||
| ChEMBL | Inhibition of CNB (unknown origin) using p-NPP as substrate preincubated for 10 mins followed by substrate addition by spectrophotometry analysis | B | 4.47 | pIC50 | 34000 | nM | IC50 | J Nat Prod (2021) 84: 1579-1586 [PMID:33973788] |
| ABCC2/Canalicular multispecific organic anion transporter 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5748] [GtoPdb: 780] [UniProtKB: Q92887] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of BMG uptake in membrane vesicles from MRP2-expressing HEK cells | F | 4.68 | pKi | 21000 | nM | Ki | Hepatology (1999) 30: 485-490 [PMID:10421658] |
| ChEMBL | TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells | F | 5.09 | pKi | 8110 | nM | Ki | Pharm Res (2002) 19: 773-779 [PMID:12134946] |
| ChEMBL | TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from MRP2-expressing LLC PK1 cells | F | 5.33 | pKi | 4700 | nM | Ki | Mol Pharmacol (1999) 56: 1219-1228 [PMID:10570049] |
| ChEMBL | Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry | B | 4.59 | pIC50 | 25600 | nM | IC50 | Eur J Med Chem (2016) 122: 408-418 [PMID:27393949] |
| ChEMBL | Inhibition of ABCC2 (unknown origin) | B | 4.7 | pIC50 | 20000 | nM | IC50 | Eur J Med Chem (2016) 122: 408-418 [PMID:27393949] |
| ChEMBL | Inhibition of sulfasalazine-stimulated MRP2 ATPase activity (unknown origin) in presence of GSH | B | 4.79 | pIC50 | 16270 | nM | IC50 | J Med Chem (2021) 64: 3677-3693 [PMID:33729781] |
| ChEMBL | Inhibition of human MRP2 expressed in dog MDCK2 cells | B | 4.87 | pIC50 | 13600 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 4761-4763 [PMID:18707884] |
| ChEMBL | Inhibition Assay: To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was used. The Test Articles (TAs) (at 0.068, 0.2, 0.62, 1.8, 5.5, 16.7 and 50 uM) were incubated with efflux transporter membrane vesicles (Solvo Biotechnology Inc.) both in the absence and presence of 4 mM ATP to distinguish between transporter mediated uptake and passive diffusion of TA's into the vesicles. In the case of MRP2 and MRP3 transporters reactions were carried out in the presence of 2 mM glutathione. Reaction mixtures were preincubated for ten minutes at 37 C. Reactions were started by the addition of 25 ul of 12 mM MgATP (4 mM final concentration in assay) or assay buffer for background controls. Reactions were stopped by adding 200 ul of ice-cold washing buffer and immediately followed by filtration on glass fiber filters in a 96-well format (filter plate). | B | 5.39 | pIC50 | 4100 | nM | IC50 | US-9090657-B2. Compound and methods for its production (2015) |
| ChEMBL | Inhibition Assay: To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was used. The Test Articles (TAs) (at 0.068, 0.2, 0.62, 1.8, 5.5, 16.7 and 50 uM) were incubated with efflux transporter membrane vesicles (Solvo Biotechnology Inc.) both in the absence and presence of 4 mM ATP to distinguish between transporter mediated uptake and passive diffusion of TA's into the vesicles. In the case of MRP2 and MRP3 transporters reactions were carried out in the presence of 2 mM glutathione. Reaction mixtures were preincubated for ten minutes at 37 C. Reactions were started by the addition of 25 ul of 12 mM MgATP (4 mM final concentration in assay) or assay buffer for background controls. Reactions were stopped by adding 200 ul of ice-cold washing buffer and immediately followed by filtration on glass fiber filters in a 96-well format (filter plate). | B | 5.51 | pIC50 | 3100 | nM | IC50 | US-9090657-B2. Compound and methods for its production (2015) |
| ABCC2/Canalicular multispecific organic anion transporter 1 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2073676] [GtoPdb: 780] [UniProtKB: Q63120] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of BMG uptake in membrane vesicles from Mrp2-expressing HEK cells | F | 5 | pKi | 10000 | nM | Ki | Hepatology (1999) 30: 485-490 [PMID:10421658] |
| ChEMBL | TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat | F | 5.71 | pKi | 1960 | nM | Ki | Drug Metabol Pharmacokin (2002) 17: 23-33 [PMID:15618649] |
| ABCC3/Canalicular multispecific organic anion transporter 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5918] [GtoPdb: 781] [UniProtKB: O15438] | ||||||||
| ChEMBL | Inhibition of benzmarone-stimulated MRP3 ATPase activity (unknown origin) in presence of GSH | B | 6.2 | pIC50 | 631.5 | nM | IC50 | J Med Chem (2021) 64: 3677-3693 [PMID:33729781] |
| peptidylprolyl isomerase A/Cyclophilin A in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1949] [GtoPdb: 2751] [UniProtKB: P62937] | ||||||||
| ChEMBL | Binding affinity to Cyclophilin A | B | 5.19 | pKd | 6420 | nM | Kd | Eur J Med Chem (2011) 46: 1701-1705 [PMID:21396746] |
| ChEMBL | Binding affinity towards cyclophilin A by fluorescence | B | 6.52 | pKd | 300 | nM | Kd | J Med Chem (2001) 44: 2593-2600 [PMID:11472213] |
| ChEMBL | Binding affinity to human Cyclophilin A | B | 7.43 | pKd | 36.8 | nM | Kd | Bioorg Med Chem Lett (2008) 18: 3995-3998 [PMID:18571405] |
| ChEMBL | Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay | B | 7.77 | pKd | 17 | nM | Kd | J Med Chem (2018) 61: 9473-9499 [PMID:30074795] |
| ChEMBL | Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 2 hrs by TR-FRET assay | B | 7.77 | pKd | 17 | nM | Kd | J Med Chem (2017) 60: 1000-1017 [PMID:28075591] |
| ChEMBL | Binding affinity to cyclophilin A by surface plasmon resonance analysis | B | 8 | pKd | 10 | nM | Kd | ACS Med Chem Lett (2011) 2: 485-487 [PMID:24900335] |
| ChEMBL | Competitive binding affinity to biotinylated human recombinant T cell cyclophilin A expressed in Escherichia coli by spectrophotometric analysis | B | 8 | pKd | 10 | nM | Kd | ACS Med Chem Lett (2011) 2: 485-487 [PMID:24900335] |
| ChEMBL | Binding affinity to human cyclophilin A by fluorescence polarization assay | B | 8 | pKd | 10 | nM | Kd | ACS Med Chem Lett (2011) 2: 485-487 [PMID:24900335] |
| ChEMBL | Inhibition of fluorescent cyclosporin A binding to human CypA by TR-FRET assay | B | 8 | pKd | 10 | nM | Kd | Bioorg Med Chem Lett (2016) 26: 5304-5307 [PMID:27687672] |
| ChEMBL | Binding affinity to human cyclophilin 18 assessed as reduction in calcineurin activity | B | 8.05 | pKd | 9 | nM | Kd | Nat Chem Biol (2009) 5: 724-726 [PMID:19734911] |
| ChEMBL | Binding affinity to human recombinant cyclophilin-A by isothermal titration calorimetry assay | B | 8.12 | pKd | 7.6 | nM | Kd | Eur J Med Chem (2011) 46: 5556-5561 [PMID:21963115] |
| ChEMBL | Binding affinity to CypA (unknown origin) | B | 8.22 | pKd | 6 | nM | Kd | J Med Chem (2016) 59: 9622-9644 [PMID:27409354] |
| ChEMBL | Inhibition of fluorescein labeled cyclosporin binding to Cyp18 by fluorescence polarization competition assay | B | 6.64 | pKi | 231 | nM | Ki | ACS Med Chem Lett (2010) 1: 536-539 [PMID:24900244] |
| ChEMBL | Inhibition of Cyclophilin 18 PPIase activity | B | 6.64 | pKi | 227 | nM | Ki | ACS Med Chem Lett (2010) 1: 536-539 [PMID:24900244] |
| ChEMBL | Inhibition of cyclophilin A rotamase | B | 7.7 | pKi | 20 | nM | Ki | Bioorg Med Chem Lett (2004) 14: 4549-4551 [PMID:15357990] |
| GtoPdb | - | - | 7.76 | pKi | 17.2 | nM | Ki | J Pharmacol Exp Ther (2019) 371: 231-241 [PMID:31406003] |
| ChEMBL | Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate | B | 7.91 | pKi | 12.2 | nM | Ki | J Med Chem (2013) 56: 7302-7311 [PMID:23964991] |
| ChEMBL | Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity | B | 8.01 | pKi | 9.79 | nM | Ki | Antimicrob Agents Chemother (2008) 52: 1302-1317 [PMID:18212100] |
| ChEMBL | Binding affinity to CypA (unknown origin) assessed as inhibition constant by isomer specific proteolysis assay | B | 8.15 | pKi | 7 | nM | Ki | J Med Chem (2021) 64: 8272-8286 [PMID:34096287] |
| ChEMBL | Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Suc-Ala-Ala-Pro-Phe-para-nitroanilide as substrate after 5 mins by spectrophotometric method | B | 8.17 | pKi | 6.7 | nM | Ki | J Med Chem (2017) 60: 1000-1017 [PMID:28075591] |
| ChEMBL | Inhibition of calcineurin phosphatase activity of CyPA | B | 8.58 | pKi | 2.64 | nM | Ki | Antimicrob Agents Chemother (2010) 54: 660-672 [PMID:19933795] |
| ChEMBL | Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA | B | 6.02 | pIC50 | 950 | nM | IC50 | Medchemcomm (2012) 3: 944-949 |
| ChEMBL | Binding affinity to human cyclophilin 18 | B | 7 | pIC50 | 100 | nM | IC50 | Nat Chem Biol (2009) 5: 724-726 [PMID:19734911] |
| ChEMBL | In vitro binding affinity against cyclophilin A by ELISA | B | 7.21 | pIC50 | 62 | nM | IC50 | J Med Chem (1995) 38: 3361-3367 [PMID:7650689] |
| ChEMBL | Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A | B | 7.39 | pIC50 | 40.7 | nM | IC50 | J Med Chem (2009) 52: 5295-5298 [PMID:19691347] |
| ChEMBL | In vitro binding affinity against cyclophilin A by rotamase assay | B | 7.57 | pIC50 | 27 | nM | IC50 | J Med Chem (1995) 38: 3361-3367 [PMID:7650689] |
| ChEMBL | Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry | B | 7.64 | pIC50 | 23 | nM | IC50 | Bioorg Med Chem Lett (2015) 25: 5682-5686 [PMID:26564266] |
| ChEMBL | Inhibition of PPIase activity of Cyclophilin A by Spectrophotometry | B | 7.99 | pIC50 | 10.25 | nM | IC50 | Eur J Med Chem (2011) 46: 1701-1705 [PMID:21396746] |
| ChEMBL | Inhibition Assay: The PPlase activity of recombinant CypA or D, produced by thrombin cleavage of GST-CypA or D, was determined by following the rate of hydrolysis of N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide by chymotrypsin. Chymotrypsin only hydrolyzes the trans form of the peptide, and hydrolysis of the cis form, the concentration of which is maximized by using a stock dissolved in trifluoroethanol containing 470 mM LiCl, is limited by the rate of cis-trans isomerization. CypA or D was equilibrated for 1 h at 5° C. with selected test article using a drug concentration range from 0.1 to 20 nM. The reaction was started by addition of the peptide, and the change in absorbance was monitored spectrophotometrically at 10 data points per second. The blank rates of hydrolysis (in the absence of CypA or D) were subtracted from the rates in the presence of CypA or D. | B | 8.01 | pIC50 | 9.7 | nM | IC50 | US-9090657-B2. Compound and methods for its production (2015) |
| ChEMBL | Inhibition of PPIase activity of recombinant CypA (unknown origin) assessed as chymotrypsin-mediated N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide hydrolysis after 1 hr by spectrophotometric analysis | B | 8.02 | pIC50 | 9.6 | nM | IC50 | Medchemcomm (2012) 3: 944-949 |
| ChEMBL | Inhibition of PPIase activity of human recombinant cyclophilin-A using succinyl-Ala-Ala-Pro-Phe-4-nitroanilide as substrate by protease coupled assay | B | 8.03 | pIC50 | 9.3 | nM | IC50 | Eur J Med Chem (2011) 46: 5556-5561 [PMID:21963115] |
| ChEMBL | Compound was evaluated for in vitro binding affinity to cyclophilin A (CyP-A) | B | 8.05 | pIC50 | 9 | nM | IC50 | J Med Chem (1994) 37: 3674-3676 [PMID:7966126] |
| ChEMBL | Binding affinity to cyclophilin A by ELISA | B | 8.08 | pIC50 | 8.33 | nM | IC50 | Bioorg Med Chem Lett (2010) 20: 6542-6546 [PMID:20943390] |
| ChEMBL | Inhibition of Cyclophilin A peptidyl-prolyl cis-trans isomerase activity (unknown origin) using Succ-Ala-Leu-Pro-Phe-p-nitroaniline as substrate by ITC analysis | B | 8.14 | pIC50 | 7.2 | nM | IC50 | J Med Chem (2015) 58: 9546-9561 [PMID:26613291] |
| GtoPdb | - | - | 8.3 | pIC50 | 5 | nM | IC50 | Proc Natl Acad Sci USA (1992) 89: 3686-90 [PMID:1373887] |
| ChEMBL | Inhibition of PPIase activity of cyclophilin 18 by protease coupled assay | B | 8.43 | pIC50 | 3.7 | nM | IC50 | Nat Chem Biol (2009) 5: 724-726 [PMID:19734911] |
| ChEMBL | Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells. | F | 8.7 | pIC50 | 2 | nM | IC50 | Bioorg Med Chem Lett (2003) 13: 4415-4419 [PMID:14643337] |
| Cyclophilin B in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2075] [UniProtKB: P23284] | ||||||||
| ChEMBL | Binding affinity to human Cyclophilin B | B | 8.01 | pKd | 9.8 | nM | Kd | Bioorg Med Chem Lett (2008) 18: 3995-3998 [PMID:18571405] |
| ChEMBL | Binding affinity to cyclophilin B by ELISA | B | 8.06 | pIC50 | 8.78 | nM | IC50 | Bioorg Med Chem Lett (2010) 20: 6542-6546 [PMID:20943390] |
| CYP3A4/Cytochrome P450 3A4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL340] [GtoPdb: 1337] [UniProtKB: P08684] | ||||||||
| ChEMBL | null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs. | B | 5 | pIC50 | >10000 | nM | IC50 | US-9138393-B2. Cosmetic compositions containing substituted azole and methods for improving the appearance of aging skin (2015) |
| dihydroorotate dehydrogenase (quinone)/Dihydroorotate dehydrogenase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1966] [GtoPdb: 2604] [UniProtKB: Q02127] | ||||||||
| ChEMBL | In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH) | B | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (1998) 41: 3530-3538 [PMID:9719606] |
| FKBP prolyl isomerase 1A/FK506-binding protein 1A in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1902] [GtoPdb: 2609] [UniProtKB: P62942] | ||||||||
| ChEMBL | Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity | B | 7.7 | pKi | 20 | nM | Ki | J Med Chem (1998) 41: 5119-5143 [PMID:9857082] |
| FK506-binding protein 1B in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2430] [UniProtKB: P68106] | ||||||||
| ChEMBL | The compound was tested for inhibition of Peptidyl-propyl isomerase (PPIase). | B | 8.22 | pKi | 6 | nM | Ki | J Med Chem (1995) 38: 4164-4170 [PMID:7473543] |
| FKBP prolyl isomerase 4/FK506 binding protein 4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4050] [GtoPdb: 3176] [UniProtKB: Q02790] | ||||||||
| ChEMBL | 50% inhibitory concentration of competitive binding against hCyp-18 PPIase activity using uncoupled assay | B | 7.8 | pIC50 | 16 | nM | IC50 | J Med Chem (2000) 43: 1770-1779 [PMID:10794694] |
| FPR1/Formyl peptide receptor 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3359] [GtoPdb: 222] [UniProtKB: P21462] | ||||||||
| ChEMBL | Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells | B | 5 | pIC50 | >10000 | nM | IC50 | J Med Chem (2002) 45: 4613-4628 [PMID:12361388] |
| GtoPdb | - | - | 6.3 | pEC50 | - | - | - | Biochem Pharmacol (1997) 54: 695-701 [PMID:9310346] |
| Human immunodeficiency virus type 1 reverse transcriptase in Human immunodeficiency virus 1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL247] [UniProtKB: Q72547] | ||||||||
| ChEMBL | In vitro inhibitory activity against HIV-1 RT in CEM4 cell line | B | 6.34 | pIC50 | 455 | nM | IC50 | Bioorg Med Chem Lett (2003) 13: 4415-4419 [PMID:14643337] |
| Sodium/bile acid and sulphated solute cotransporter 2/Ileal bile acid transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2778] [GtoPdb: 960] [UniProtKB: Q12908] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells | F | 4.62 | pKi | 24000 | nM | Ki | Am J Physiol (1998) 274: G157-G169 [PMID:9458785] |
| Interleukin-2 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2466] [UniProtKB: P04351] | ||||||||
| ChEMBL | The compound was evaluated in vitro for the immunosuppressive activity in interleukin-2 by interleukin-2 reporter gene assay (IL2-RGA) | F | 8.3 | pIC50 | 5 | nM | IC50 | J Med Chem (1995) 38: 3361-3367 [PMID:7650689] |
| ABCC1/Multidrug resistance-associated protein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3004] [GtoPdb: 779] [UniProtKB: P33527] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicle from MRP1-expressing HeLa cells | F | 5.3 | pKi | 5000 | nM | Ki | J Biol Chem (1994) 269: 27807-27810 [PMID:7961706] |
| ChEMBL | Inhibition of human ABCC1 expressed in MDCK2 cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 60 mins by fluorescence assay | B | 5.18 | pIC50 | 6630 | nM | IC50 | J Med Chem (2020) 63: 10412-10432 [PMID:32787102] |
| ChEMBL | Inhibition of human MRP1 in human 2008 cells | B | 5.32 | pIC50 | 4780 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 4761-4763 [PMID:18707884] |
| ChEMBL | Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins before calcein AM addition by calcein AM assay | B | 5.42 | pIC50 | 3770 | nM | IC50 | J Med Chem (2016) 59: 5449-5461 [PMID:27148793] |
| ChEMBL | Inhibition of ABCC1 in human H69AR cells assessed as calcein-AM accumulation preincubated for 30 mins followed by calcein-AM addition measured over 60 mins at 60 secs time interval by fluorescence assay | B | 5.45 | pIC50 | 3530 | nM | IC50 | Eur J Med Chem (2019) 161: 506-525 [PMID:30390439] |
| ChEMBL | Inhibition of ABCC1 in human H69AR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay | B | 5.45 | pIC50 | 3530 | nM | IC50 | Eur J Med Chem (2017) 139: 587-611 [PMID:28841513] |
| ChEMBL | Inhibition of ABCC1 in human H69AR cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay | B | 5.53 | pIC50 | 2970 | nM | IC50 | J Med Chem (2017) 60: 4474-4495 [PMID:28471656] |
| ChEMBL | Inhibition of ABCC1 (unknown origin) expressed in human NCI-H69AR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay | B | 5.53 | pIC50 | 2950 | nM | IC50 | Eur J Med Chem (2021) 212: 113045-113045 [PMID:33454462] |
| ChEMBL | Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay | B | 5.55 | pIC50 | 2810 | nM | IC50 | Eur J Med Chem (2013) 67: 115-126 [PMID:23851114] |
| ChEMBL | Inhibition of MRP1 in human 2008 cells assessed as Calcein AM accumulation treated 30 mins before Calcein AM addition measured up to 90 mins by fluorescence assay | B | 5.57 | pIC50 | 2700 | nM | IC50 | Bioorg Med Chem (2013) 21: 7858-7873 [PMID:24184213] |
| ChEMBL | Inhibition of NEM-GS-stimulated MRP1 ATPase activity (unknown origin) in presence of GSH | B | 5.85 | pIC50 | 1412 | nM | IC50 | J Med Chem (2021) 64: 3677-3693 [PMID:33729781] |
| ChEMBL | Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay | B | 5.77 | pEC50 | 1700 | nM | EC50 | J Med Chem (2019) 62: 8578-8608 [PMID:31465686] |
| NK2 receptor/Neurokinin 2 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2327] [GtoPdb: 361] [UniProtKB: P21452] | ||||||||
| ChEMBL | DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968) | B | 5.86 | pKi | 1380 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968) | B | 5.38 | pIC50 | 4139 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| peptidylprolyl isomerase D/Peptidyl-prolyl cis-trans isomerase D in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1697657] [GtoPdb: 3179] [UniProtKB: Q08752] | ||||||||
| ChEMBL | Binding affinity to CypD (unknown origin) assessed as dissociation constant by SPR analysis | B | 7.52 | pKd | 30 | nM | Kd | Bioorg Med Chem Lett (2019) 29: 126717-126717 [PMID:31635932] |
| ChEMBL | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | B | 7.89 | pKd | 13 | nM | Kd | J Med Chem (2016) 59: 2596-2611 [PMID:26950392] |
| ChEMBL | Inhibition of Cyclophilin 40 PPIase activity | B | 7.47 | pKi | 34 | nM | Ki | ACS Med Chem Lett (2010) 1: 536-539 [PMID:24900244] |
| ChEMBL | Inhibition of Cyclophilin D (unknown origin) activity preincubated for 15 mins followed Suc-AAPF-pNA substrate addition by chymotrypsin coupled based spectrophotometry assay | B | 8.09 | pKi | 8.2 | nM | Ki | J Med Chem (2016) 59: 2596-2611 [PMID:26950392] |
| ChEMBL | Inhibition of fluorescein labeled cyclosporin binding to Cyp40 by fluorescence polarization competition assay | B | 8.15 | pKi | 7 | nM | Ki | ACS Med Chem Lett (2010) 1: 536-539 [PMID:24900244] |
| ChEMBL | Binding affinity to human recombinant cyclophilin D by surface plasmon resonance analysis | B | 8.59 | pKi | 2.58 | nM | Ki | ACS Med Chem Lett (2016) 7: 294-299 [PMID:26985318] |
| GtoPdb | - | - | 8 | pIC50 | 10.1 | nM | IC50 |
Biomolecules (2018) 8: [PMID:30558250]; J Pharmacol Exp Ther (2019) 371: 231-241 [PMID:31406003] |
| ChEMBL | Inhibition of human recombinant cyclophilin D using Suc-AAPF-MCA as substrate preincubated for 1 hr followed by substrate addition measured per millisec for 2 mins by real time fluorescence analysis | B | 8.44 | pIC50 | 3.6 | nM | IC50 | ACS Med Chem Lett (2016) 7: 294-299 [PMID:26985318] |
| ABCB1/P-glycoprotein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4302] [GtoPdb: 768] [UniProtKB: P08183] | ||||||||
| ChEMBL | TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in MDR1-expressing LLC-PK1 cells | F | 5.33 | pKi | 4660 | nM | Ki | Mol Pharmacol (2002) 61: 964-973 [PMID:11961113] |
| ChEMBL | TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells | F | 5.66 | pKi | 2180 | nM | Ki | Pharm Res (2002) 19: 765-772 [PMID:12134945] |
| ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in CEM/VLB100 cells | F | 5.74 | pKi | 1800 | nM | Ki | Biochem Biophys Res Commun (1999) 257: 410-413 [PMID:10198227] |
| ChEMBL | TP_TRANSPORTER: increase in Vinblastine intracellular accumulation in MDR1-expressing LLC-PK1 cells | F | 5.89 | pKi | 1300 | nM | Ki | Mol Pharmacol (2002) 61: 964-973 [PMID:11961113] |
| ChEMBL | TP_TRANSPORTER: transepithelial transport of digoxin (basal to apical) in Caco-2 cells | F | 6.46 | pKi | 350 | nM | Ki | Pharm Res (2003) 20: 161-168 [PMID:12636153] |
| ChEMBL | TP_TRANSPORTER: inhibition of Verapamil stimulated ATP hydrolysis in membranes from MDR1-expressing Sf9 cells | F | 7.7 | pKi | 20 | nM | Ki | Mol Pharmacol (1994) 45: 773-776 [PMID:7514263] |
| ChEMBL | Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay | B | 4.23 | pIC50 | 59100 | nM | IC50 | Eur J Med Chem (2021) 216: 113336-113336 [PMID:33725657] |
| ChEMBL | Inhibition of human MDR1-dependent accumulation of calcein-AM expressed in MDCK2 cells | B | 5.03 | pIC50 | 9340 | nM | IC50 | Antimicrob Agents Chemother (2007) 51: 3498-3504 [PMID:17664327] |
| ChEMBL | Inhibition of P-gp in human A2780 cells | B | 5.31 | pIC50 | 4920 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 4761-4763 [PMID:18707884] |
| ChEMBL | TP_TRANSPORTER: inhibition of JC-1 efflux in NIH-3T3-G185 cells | F | 5.37 | pIC50 | 4300 | nM | IC50 | Biochem Biophys Res Commun (2001) 289: 580-585 [PMID:11716514] |
| ChEMBL | TP_TRANSPORTER: inhibition of Doxorubicin transepithelial transport (basal to apical) (Digoxin: 0.8 uM) in MDR1-expressing LLC-PK1 cells | F | 5.44 | pIC50 | 3660 | nM | IC50 | Jpn J Cancer Res (1998) 89: 1220-1228 [PMID:9914792] |
| ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux (Calcein-AM: 0.25 uM) in CEM/VLB100 cells | F | 5.47 | pIC50 | 3410 | nM | IC50 | J Med Chem (2000) 43: 2547-2556 [PMID:10891114] |
| ChEMBL | Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells | B | 5.47 | pIC50 | 3400 | nM | IC50 | J Med Chem (2002) 45: 4598-4612 [PMID:12361387] |
| ChEMBL | TP_TRANSPORTER: inhibition of Fluo-3-AM efflux in NIH-3T3-G185 cells | F | 5.62 | pIC50 | 2400 | nM | IC50 | Biochem Biophys Res Commun (2001) 289: 580-585 [PMID:11716514] |
| ChEMBL | TP_TRANSPORTER: inhibition of Tetramethylrosamine efflux in NIH-3T3-G185 cells | F | 5.68 | pIC50 | 2100 | nM | IC50 | Biochem Biophys Res Commun (2001) 289: 580-585 [PMID:11716514] |
| ChEMBL | TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cells | F | 5.74 | pIC50 | 1800 | nM | IC50 | Biochem Biophys Res Commun (2001) 289: 580-585 [PMID:11716514] |
| ChEMBL | TP_TRANSPORTER: inhibition of Rhodamine 123 efflux in NIH-3T3-G185 cells | F | 5.77 | pIC50 | 1700 | nM | IC50 | Biochem Biophys Res Commun (2001) 289: 580-585 [PMID:11716514] |
| ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in NIH-3T3-G185 cells | F | 5.77 | pIC50 | 1700 | nM | IC50 | Biochem Biophys Res Commun (2001) 289: 580-585 [PMID:11716514] |
| ChEMBL | Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay | B | 5.85 | pIC50 | 1412.54 | nM | IC50 | Bioorg Med Chem (2008) 16: 8224-8236 [PMID:18678495] |
| ChEMBL | Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay | B | 5.85 | pIC50 | 1412.54 | nM | IC50 | Bioorg Med Chem (2008) 16: 2448-2462 [PMID:18083034] |
| ChEMBL | Inhibition of human Pgp in A2780 cells after 30 mins by Hoechst 33342 assay | B | 5.85 | pIC50 | 1412.54 | nM | IC50 | Bioorg Med Chem (2008) 16: 2448-2462 [PMID:18083034] |
| ChEMBL | Inhibition of P-glycoprotein expressed in A2780/ADR cells by calcein AM assay | B | 5.85 | pIC50 | 1412.54 | nM | IC50 | Bioorg Med Chem (2007) 15: 7470-7479 [PMID:17890094] |
| ChEMBL | Inhibition of P-glycoprotein by Hoechst assay | B | 5.85 | pIC50 | 1412.54 | nM | IC50 | Bioorg Med Chem (2007) 15: 7470-7479 [PMID:17890094] |
| ChEMBL | Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay | B | 5.85 | pIC50 | 1410 | nM | IC50 | Eur J Med Chem (2016) 117: 212-229 [PMID:27100033] |
| ChEMBL | TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells | F | 5.85 | pIC50 | 1400 | nM | IC50 | Biochem Biophys Res Commun (2001) 289: 580-585 [PMID:11716514] |
| ChEMBL | Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay | B | 5.85 | pIC50 | 1400 | nM | IC50 | Bioorg Med Chem (2009) 17: 2524-2535 [PMID:19250834] |
| ChEMBL | TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells | F | 5.89 | pIC50 | 1300 | nM | IC50 | Drug Metab Dispos (2000) 28: 655-660 [PMID:10820137] |
| ChEMBL | Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay | B | 5.92 | pIC50 | 1210 | nM | IC50 | J Med Chem (2017) 60: 4474-4495 [PMID:28471656] |
| ChEMBL | Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay | B | 5.92 | pIC50 | 1210 | nM | IC50 | Eur J Med Chem (2016) 124: 881-895 [PMID:27676469] |
| ChEMBL | Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay | B | 5.92 | pIC50 | 1210 | nM | IC50 | Eur J Med Chem (2017) 139: 587-611 [PMID:28841513] |
| ChEMBL | Inhibition of ABCB1 in human A2780adr cells preincubated for 30 mins before calcein AM addition by calcein AM assay | B | 5.92 | pIC50 | 1210 | nM | IC50 | J Med Chem (2016) 59: 5449-5461 [PMID:27148793] |
| ChEMBL | Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay | B | 5.92 | pIC50 | 1200 | nM | IC50 | Eur J Med Chem (2021) 212: 113045-113045 [PMID:33454462] |
| ChEMBL | Inhibition of human ABCB1 expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 60 mins by fluorescence assay | B | 5.92 | pIC50 | 1200 | nM | IC50 | J Med Chem (2020) 63: 10412-10432 [PMID:32787102] |
| ChEMBL | Inhibition of ABCB1 in human A2780/ADR cells assessed as calcein-AM accumulation preincubated for 30 mins followed by calcein-AM addition measured over 60 mins at 60 secs time interval by fluorescence assay | B | 5.93 | pIC50 | 1170 | nM | IC50 | Eur J Med Chem (2019) 161: 506-525 [PMID:30390439] |
| ChEMBL | Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control | B | 5.96 | pIC50 | 1090 | nM | IC50 | J Med Chem (2016) 59: 6121-6135 [PMID:27280693] |
| ChEMBL | Inhibition of p-glycoprotein (unknown origin) expressed in human A2780Adr cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay | B | 6 | pIC50 | 990 | nM | IC50 | Eur J Med Chem (2013) 67: 115-126 [PMID:23851114] |
| ChEMBL | Inhibition of ABCB1 in human A2780 ADR cells incubated for 30 mins by calcein AM dye based fluorescence microplate reader analysis | B | 6.02 | pIC50 | 960 | nM | IC50 | J Med Chem (2023) 66: 657-676 [PMID:36584238] |
| ChEMBL | Inhibition of MDR1 in human doxorubicin-resistant A2780adr cells assessed as Calcein AM accumulation treated 30 mins before Calcein AM addition measured up to 90 mins by fluorescence assay | B | 6.04 | pIC50 | 920 | nM | IC50 | Bioorg Med Chem (2013) 21: 7858-7873 [PMID:24184213] |
| ChEMBL | Inhibition of ABCB1 in human A2780adr cells pre-incubated for 30 mins followed by calcein AM addition and further incubated for 60 mins by calcein AM assay | B | 6.04 | pIC50 | 919 | nM | IC50 | J Med Chem (2015) 58: 3910-3921 [PMID:25855895] |
| ChEMBL | Inhibition of ABCB1 in human A2780 ADR cells incubated for 180 mins by daunorubicin based fluorescence flow cytometric analysis | B | 6.07 | pIC50 | 851 | nM | IC50 | J Med Chem (2023) 66: 657-676 [PMID:36584238] |
| ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cells | F | 6.1 | pIC50 | 800 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| ChEMBL | Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 6.1 | pIC50 | 800 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| ChEMBL | In Vitro ATPase Assay: To assess the inhibition of the P-glycoprotein (Pgp/MDR1) transporter, an in vitro ATPase assay from Cyprotex was used. MDR1MDCK cells obtained from the NIH (Rockville, Md., USA) were used. Following culture, the monolayers were prepared by rinsing both basolateral and apical surfaces twice with buffer at pH 7.4 and 37 C. Cells were then incubated with pH 7.4 buffer in both apical and basolateral compartments for 40 min at 37 C. and 5% CO2 with a relative humidity of 95% to stabilise physiological parameters. For the apical to basolateral study (A-B), buffer at pH 7.4 was removed from the apical compartment and replaced with loperamide dosing solutions before being placed in the companion plates. The solutions were prepared by diluting loperamide in DMSO with buffer to give a final loperamide concentration of 5 uM (final DMSO concentration adjusted to 1%). The fluorescent integrity marker Lucifer yellow was also included in the dosing solution. | B | 6.14 | pIC50 | 730 | nM | IC50 | US-9090657-B2. Compound and methods for its production (2015) |
| ChEMBL | Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay | B | 6.17 | pIC50 | 678 | nM | IC50 | J Med Chem (2023) 66: 5550-5566 [PMID:37011035] |
| ChEMBL | Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay | B | 6.17 | pIC50 | 676 | nM | IC50 | J Med Chem (2019) 62: 4383-4400 [PMID:30925062] |
| ChEMBL | Inhibition of human MDR1 expressed in mouse L5178 cells assessed as increase in intracellular accumulation of rhodamine 123 by FACSCalibur flow cytometry | B | 6.17 | pIC50 | 670 | nM | IC50 | ACS Med Chem Lett (2010) 1: 416-421 [PMID:24900226] |
| ChEMBL | Inhibition of human ABCB1-mediated rhodamine 123 efflux in mouse L5178 cells expressing human MDR1 after 20 mins by FACS analysis | B | 6.19 | pIC50 | 650 | nM | IC50 | J Med Chem (2011) 54: 1740-1751 [PMID:21341745] |
| ChEMBL | Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC | F | 6.3 | pIC50 | 500 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| ChEMBL | Inhibition of Pgp by daunorubicin accumulation assay | B | 6.36 | pIC50 | 440 | nM | IC50 | Bioorg Med Chem (2008) 16: 2448-2462 [PMID:18083034] |
| ChEMBL | Inhibition of Pgp by daunorubicin accumulation assay | B | 6.36 | pIC50 | 436.52 | nM | IC50 | Bioorg Med Chem (2008) 16: 2448-2462 [PMID:18083034] |
| ChEMBL | Inhibition of paclitaxel stimulated- P-gp ATPase activity (unknown origin) | B | 6.85 | pIC50 | 141.3 | nM | IC50 | J Med Chem (2021) 64: 3677-3693 [PMID:33729781] |
| ChEMBL | Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis | B | 6.99 | pIC50 | 102.33 | nM | IC50 | J Med Chem (2012) 55: 3261-3273 [PMID:22452412] |
| ChEMBL | Inhibition of P-gp in human CEM cells incubated for 15 mins by calcein-AM efflux method | B | 8.47 | pIC50 | 3.4 | nM | IC50 | Bioorg Med Chem (2023) 95: 117486-117486 [PMID:37847948] |
| ChEMBL | Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells | B | 4.1 | pEC50 | 80000 | nM | EC50 | J Med Chem (2008) 51: 1415-1422 [PMID:18257545] |
| ChEMBL | Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells | B | 4.1 | pEC50 | 80000 | nM | EC50 | Bioorg Med Chem (2008) 16: 362-373 [PMID:17936633] |
| ChEMBL | Inhibition of P-glycoprotein-mediated [3H]vinblastine transport in human Caco-2 cells | B | 4.34 | pEC50 | 45500 | nM | EC50 | Bioorg Med Chem Lett (2008) 18: 3741-3744 [PMID:18524592] |
| ChEMBL | TP_TRANSPORTER: reversal of Vinblastine accumulation (Vinblastine: 0.005 uM) in MDA435/LCC6 MDR1 cells | F | 6.22 | pEC50 | 600 | nM | EC50 | J Med Chem (2002) 45: 390-398 [PMID:11784143] |
| ChEMBL | Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing doxorubicin resistance measured as cell survival after 5 days by MTS assay | B | 7.37 | pEC50 | 43 | nM | EC50 | J Med Chem (2015) 58: 4529-4549 [PMID:25985195] |
| ChEMBL | Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay | B | 7.49 | pEC50 | 32 | nM | EC50 | J Med Chem (2019) 62: 8578-8608 [PMID:31465686] |
| ChEMBL | Modulation of p-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversal of paclitaxel resistance | B | 7.49 | pEC50 | 32 | nM | EC50 | J Med Chem (2013) 56: 9057-9070 [PMID:24171478] |
| ChEMBL | Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing paclitaxel resistance measured as cell survival after 5 days by MTS assay | B | 7.49 | pEC50 | 32 | nM | EC50 | J Med Chem (2015) 58: 4529-4549 [PMID:25985195] |
| P-glycoprotein 1 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3467] [UniProtKB: P06795] | ||||||||
| ChEMBL | TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells | F | 5.46 | pKi | 3500 | nM | Ki | J Pharmacol Exp Ther (2002) 303: 323-332 [PMID:12235267] |
| ChEMBL | Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 6.15 | pIC50 | 700 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1b-expressing LLC-PK1 cells | F | 6.15 | pIC50 | 700 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| ABCB1/P-glycoprotein 3 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2573] [GtoPdb: 768] [UniProtKB: P21447] | ||||||||
| ChEMBL | TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells | F | 5.44 | pKi | 3650 | nM | Ki | J Pharmacol Exp Ther (2002) 303: 323-332 [PMID:12235267] |
| ChEMBL | Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 5.32 | pIC50 | 4800 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1a-expressing LLC-PK1 cells | F | 5.32 | pIC50 | 4800 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2189158] [GtoPdb: 2156] [UniProtKB: Q9JHG7] | ||||||||
| ChEMBL | Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation | B | 6.24 | pIC50 | 570 | nM | IC50 | Eur J Med Chem (2016) 108: 586-593 [PMID:26720154] |
| Plasmodium (target type: ORGANISM) [ChEMBL: CHEMBL4888483] | ||||||||
| ChEMBL | Antimalarial activity against Plasmodium | F | 5.77 | pIC50 | 1700 | nM | IC50 | Eur J Med Chem (2020) 195: 112275-112275 [PMID:32283298] |
| Plasmodium berghei (target type: ORGANISM) [ChEMBL: CHEMBL612653] | ||||||||
| ChEMBL | HARVARD: Inhibition of liver stage Plasmodium berghei infection in HepG2 cells | F | 8.78 | pIC50 | 1.65 | nM | IC50 | Proc Natl Acad Sci U S A (2012) 109: 8511-8516 [PMID:22586124] |
| Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR green assay | F | 5.9 | pIC50 | 1258.93 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR green assay | F | 6.1 | pIC50 | 794.33 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay | F | 6.2 | pIC50 | 630.96 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR green assay | F | 6.2 | pIC50 | 630.96 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR green assay | F | 6.3 | pIC50 | 501.19 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR green assay | F | 6.3 | pIC50 | 501.19 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR green assay | F | 6.3 | pIC50 | 501.19 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | HARVARD: Inhibition of blood stage Plasmodium falciparum 3D7 infection | F | 6.86 | pIC50 | 138 | nM | IC50 | Proc Natl Acad Sci U S A (2012) 109: 8511-8516 [PMID:22586124] |
| ChEMBL | HARVARD: Inhibition of blood stage Plasmodium falciparum Dd2 infection | F | 7.02 | pIC50 | 95 | nM | IC50 | Proc Natl Acad Sci U S A (2012) 109: 8511-8516 [PMID:22586124] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR green assay | F | 8.9 | pIC50 | 1.26 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR green assay | F | 9.08 | pIC50 | 0.83 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR green assay | F | 9.15 | pIC50 | 0.71 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay | F | 9.2 | pIC50 | 0.63 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR green assay | F | 9.25 | pIC50 | 0.56 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR green assay | F | 9.25 | pIC50 | 0.56 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR green assay | F | 9.33 | pIC50 | 0.47 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| Sarcoplasmic/endoplasmic reticulum calcium ATP-ase in Rabbit (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4693] [UniProtKB: P04191] | ||||||||
| ChEMBL | Inhibition of rabbit SERCA1a preincubated for 10 mins followed by addition of ATP and measured after 10 mins by colorimetric method | B | 4.21 | pIC50 | 62000 | nM | IC50 | J Med Chem (2020) 63: 1937-1963 [PMID:32030976] |
| Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4445] [UniProtKB: Q08209] | ||||||||
| ChEMBL | Binding affinity to protein phosphatase, calcineurin (CN) was determined | B | 8.4 | pKd | 4 | nM | Kd | Bioorg Med Chem Lett (1995) 5: 2341-2346 |
| ChEMBL | Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay | B | 6.74 | pIC50 | 183 | nM | IC50 | J Med Chem (2003) 46: 674-676 [PMID:12593646] |
| OATP1B1/Solute carrier organic anion transporter family member 1B1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1697668] [GtoPdb: 1220] [UniProtKB: Q9Y6L6] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of Cerivastatin uptake in OATP2-expressing MDCKII cells | F | 6.62 | pKi | 238 | nM | Ki | J Pharmacol Exp Ther (2003) 304: 610-616 [PMID:12538813] |
| ChEMBL | TP_TRANSPORTER: inhibition of Phalloidin uptake (Phalloidin: 1 uM) in OATP-C-expressing HEK293 cells | F | 6.7 | pKi | 200 | nM | Ki | Naunyn Schmiedebergs Arch Pharmacol (2003) 368: 415-420 [PMID:14530907] |
| GtoPdb | - | - | 7.29 | pKi | 51 | nM | Ki |
Naunyn Schmiedebergs Arch Pharmacol (2003) 368: 415-20 [PMID:14530907]; J Med Chem (2012) 55: 4740-63 [PMID:22541068] |
| ChEMBL | In Vitro Uptake Transporter Assay: To assess the inhibition of the OAT1B1 and OAT1B3 uptake transporters, an in vitro uptake transporter assay from Solvo Biotechnology Inc. was used. Uptake experiments with Test Article (TA) at 0.068, 0.2, 0.62, 1.8, 5.5, 16.7 and 50 uM, were performed on CHO cells stably expressing human SLC transporters OATP1B1 and OATP1B3. Parental cell line CHO-K was used as negative control. Cells (1x105 in 200 ul 1:1 mixture of Dulbecco's Modified Eagle's Medium and Ham's F-12 DMEM (F-12, Lonza, N.J., US) supplemented with 5 mM sodium butyrate) were plated on standard 96-well tissue culture plates and incubated 24 hours before the experiment at 37 C. in an atmosphere of 5% CO2 and 95% air. Before experiments the medium was aspirated by vacuum suction, cells were washed with 2x100 ul of Krebs-Henseleit buffer pH 7.3 (prepared from Sigma chemicals, Sigma-Aldrich, St Louis, Mo.). Uptake experiments were carried out at 37 C. in 50 ul of Krebs-Henseleit buffer. | B | 6.07 | pIC50 | 850 | nM | IC50 | US-9090657-B2. Compound and methods for its production (2015) |
| ChEMBL | Inhibition of OATP1B1 (unknown origin) mediated [3H]-estrone sulfate uptake expressed in human HepG2 cells | B | 6.12 | pIC50 | 750 | nM | IC50 | J Med Chem (2021) 64: 543-565 [PMID:33369415] |
| OATP1B3/Solute carrier organic anion transporter family member 1B3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1743121] [GtoPdb: 1221] [UniProtKB: Q9NPD5] | ||||||||
| GtoPdb | - | - | 6.1 | pIC50 | 800 | nM | IC50 |
Drug Metab Dispos (2007) 35: 1400-7 [PMID:17496208]; J Med Chem (2012) 55: 4740-63 [PMID:22541068] |
| ChEMBL | In Vitro Uptake Transporter Assay: To assess the inhibition of the OAT1B1 and OAT1B3 uptake transporters, an in vitro uptake transporter assay from Solvo Biotechnology Inc. was used. Uptake experiments with Test Article (TA) at 0.068, 0.2, 0.62, 1.8, 5.5, 16.7 and 50 uM, were performed on CHO cells stably expressing human SLC transporters OATP1B1 and OATP1B3. Parental cell line CHO-K was used as negative control. Cells (1x105 in 200 ul 1:1 mixture of Dulbecco's Modified Eagle's Medium and Ham's F-12 DMEM (F-12, Lonza, N.J., US) supplemented with 5 mM sodium butyrate) were plated on standard 96-well tissue culture plates and incubated 24 hours before the experiment at 37 C. in an atmosphere of 5% CO2 and 95% air. Before experiments the medium was aspirated by vacuum suction, cells were washed with 2x100 ul of Krebs-Henseleit buffer pH 7.3 (prepared from Sigma chemicals, Sigma-Aldrich, St Louis, Mo.). Uptake experiments were carried out at 37 C. in 50 ul of Krebs-Henseleit buffer. | B | 6.89 | pIC50 | 130 | nM | IC50 | US-9090657-B2. Compound and methods for its production (2015) |
| Voltage-dependent L-type calcium channel subunit alpha-1C in Guinea pig (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2366456] [UniProtKB: O35505] | ||||||||
| ChEMBL | Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes | F | 5.7 | pIC50 | 2000 | nM | IC50 | J Appl Toxicol (2012) 32: 858-866 [PMID:22761000] |
ChEMBL data shown on this page come from version 34:
Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]
