JP1302 [Ligand Id: 3930] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL106525 (GNF-Pf-3427, MMV006172, TCMDC-123912) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| α2A-adrenoceptor/Alpha-2a adrenergic receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1867] [GtoPdb: 25] [UniProtKB: P08913] | ||||||||
| ChEMBL | Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells | B | 5.49 | pKi | 3200 | nM | Ki | J Med Chem (2006) 49: 6351-6363 [PMID:17034141] |
| α2B-adrenoceptor/Alpha-2b adrenergic receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1942] [GtoPdb: 26] [UniProtKB: P18089] | ||||||||
| ChEMBL | Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells | B | 5.82 | pKi | 1500 | nM | Ki | J Med Chem (2006) 49: 6351-6363 [PMID:17034141] |
| α2C-adrenoceptor/Alpha-2c adrenergic receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1916] [GtoPdb: 27] [UniProtKB: P18825] | ||||||||
| ChEMBL | Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells | B | 7.55 | pKi | 28 | nM | Ki | J Med Chem (2006) 49: 6351-6363 [PMID:17034141] |
| ChEMBL | Binding affinity to human cloned Alpha-2C adrenergic receptor | B | 7.55 | pKi | 27.99 | nM | Ki | Eur J Med Chem (2011) 46: 877-884 [PMID:21277656] |
| Calcium-dependent protein kinase 1 in Plasmodium falciparum (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1908387] [UniProtKB: P62344] | ||||||||
| ChEMBL | MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. | F | 6 | pIC50 | >1000 | nM | IC50 | MMV Box screening against Plasmodium falciparum protein kinases and aminoacyl tRNA synthetases. |
| Calcium-dependent protein kinase 4 in Plasmodium falciparum 3D7 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2169725] [UniProtKB: Q8IBS5] | ||||||||
| ChEMBL | MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. | F | 6 | pIC50 | >1000 | nM | IC50 | MMV Box screening against Plasmodium falciparum protein kinases and aminoacyl tRNA synthetases. |
| Cdk-related protein kinase 6 in Plasmodium falciparum (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3301558] [UniProtKB: O77239] | ||||||||
| ChEMBL | MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2. | F | 6 | pIC50 | >1000 | nM | IC50 | MMV Box screening against Plasmodium falciparum protein kinases and aminoacyl tRNA synthetases. |
| Glucose transporter in Leishmania mexicana (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3431938] [UniProtKB: O61059] | ||||||||
| ChEMBL | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro | F | 5.17 | pIC50 | 6745 | nM | IC50 | St. Jude Leishmania screening dataset. |
| Glucose transporter 1/Glucose transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2535] [GtoPdb: 875] [UniProtKB: P11166] | ||||||||
| ChEMBL | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro | F | 5.24 | pIC50 | 5816 | nM | IC50 | St. Jude Leishmania screening dataset. |
| Hexose transporter 1 in Plasmodium falciparum (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4697] [UniProtKB: O97467] | ||||||||
| ChEMBL | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro | F | 5.23 | pIC50 | 5885 | nM | IC50 | St. Jude Leishmania screening dataset. |
| lysine demethylase 1A/Lysine-specific histone demethylase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6136] [GtoPdb: 2669] [UniProtKB: O60341] | ||||||||
| ChEMBL | Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis | B | 7.14 | pIC50 | 73 | nM | IC50 | Eur J Med Chem (2023) 251: 115255-115255 [PMID:36913900] |
| Plasmodium falciparum lysyl-tRNA synthetase/Lysine--tRNA ligase in Plasmodium falciparum 3D7 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3301561] [GtoPdb: 3059] [UniProtKB: Q8IDJ8] | ||||||||
| ChEMBL | MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition. | F | 5.6 | pIC50 | >2500 | nM | IC50 | MMV Box screening against Plasmodium falciparum protein kinases and aminoacyl tRNA synthetases. |
| Mitogen-activated protein kinase in Plasmodium falciparum (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3301559] [UniProtKB: Q25917] | ||||||||
| ChEMBL | MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours. | F | 6 | pIC50 | >1000 | nM | IC50 | MMV Box screening against Plasmodium falciparum protein kinases and aminoacyl tRNA synthetases. |
| Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
| ChEMBL | MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr Green I Fluorescence assay. Starting conditions were 1% trophozoite synchronised parasites at 2% haematocrit. Fluorescence detection completed after 48hr incubation at 37 degrees C under 1% O2, 3% CO2 and balance N2. | F | 5.8 | pIC50 | 1596 | nM | IC50 | MMV box screening in the Dd2 P. falciparum strain |
| ChEMBL | MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogenesis of 3D7 Plasmodium falciparum strain was induced in vitro and asexual parasites were depleted with N-acetylglucosamine. Gametocytes were treated with dihydroartemisinin, epoxomicin, methylene blue, primaquine, puromycin or chloroquine in 96-well plates and the pLDH activity was evaluated using a modified Makler protocol. Mosquito infectivity was measured by the standard membrane feeding assay. The IC50 value was extrapolated as the concentration that induced a 50% inhibition of gametocyte viability. | F | 6.14 | pIC50 | 732.02 | nM | IC50 | MMV Malaria Box screening in pLDH viability assay against Plasmodium falciparum gametocytes. |
| ChEMBL | MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) without Sodium Bicarbonate (NaHCO3). | F | 6.57 | pIC50 | 269 | nM | IC50 | MMV Mararia Box screening against P. falciparum asexual stage parasites under hypoxia and bicarbonate modified culture conditions. |
| ChEMBL | MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2. | F | 6.93 | pIC50 | 117 | nM | IC50 | MMV Mararia Box screening against P. falciparum asexual stage parasites under hypoxia and bicarbonate modified culture conditions. |
| ChEMBL | MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodium Bicarbonate (NaHCO3) 2000 mg/mL. | F | 7.01 | pIC50 | 98 | nM | IC50 | MMV Mararia Box screening against P. falciparum asexual stage parasites under hypoxia and bicarbonate modified culture conditions. |
| ChEMBL | MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2. | F | 7.12 | pIC50 | 76 | nM | IC50 | MMV Mararia Box screening against P. falciparum asexual stage parasites under hypoxia and bicarbonate modified culture conditions. |
| ChEMBL | MMV: Inhibition of Plasmodium falciparum K1 (EC50). | F | 6.31 | pEC50 | 487 | nM | EC50 | Malaria Box |
| ChEMBL | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | F | 6.85 | pEC50 | 141.5 | nM | EC50 | Malaria Box |
| ChEMBL | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay | F | 7.02 | pEC50 | 95.5 | nM | EC50 | Proc Natl Acad Sci U S A (2008) 105: 9059-9064 [PMID:18579783] |
| ChEMBL | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay | F | 7.25 | pEC50 | 56.7 | nM | EC50 | Proc Natl Acad Sci U S A (2008) 105: 9059-9064 [PMID:18579783] |
| Plasmodium yoelii (target type: ORGANISM) [ChEMBL: CHEMBL612889] | ||||||||
| ChEMBL | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration | F | 6.26 | pIC50 | 547 | nM | IC50 | Science (2011) 334: 1372-1377 [PMID:22096101] |
| Plasmodium falciparum prolyl-tRNA synthetase/Proline--tRNA ligase in Plasmodium falciparum 3D7 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3301560] [GtoPdb: 3056] [UniProtKB: Q8I5R7] | ||||||||
| ChEMBL | MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition. | F | 5.6 | pIC50 | >2500 | nM | IC50 | MMV Box screening against Plasmodium falciparum protein kinases and aminoacyl tRNA synthetases. |
| Putative uncharacterized protein pk7 in Plasmodium falciparum (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6169] [UniProtKB: O96214] | ||||||||
| ChEMBL | MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor. Incubation time was 3 hours. | F | 6 | pIC50 | >1000 | nM | IC50 | MMV Box screening against Plasmodium falciparum protein kinases and aminoacyl tRNA synthetases. |
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]
