CSC [Ligand Id: 5609] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL26138 (8-(3-Chlorostyryl)Caffeine) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| A1 receptor/Adenosine A1 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL226] [GtoPdb: 18] [UniProtKB: P30542] | ||||||||
| ChEMBL | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting analysis | B | 5 | pKi | >10000 | nM | Ki | J Med Chem (2013) 56: 4580-4596 [PMID:23631427] |
| A1 receptor/Adenosine A1 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL318] [GtoPdb: 18] [UniProtKB: P25099] | ||||||||
| ChEMBL | Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand | B | 4.55 | pKi | 28200 | nM | Ki | J Med Chem (1993) 36: 1333-1342 [PMID:8496902] |
| ChEMBL | Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane | B | 4.55 | pKi | 28200 | nM | Ki | J Med Chem (1994) 37: 3373-3382 [PMID:7932565] |
| GtoPdb | - | - | 4.55 | pKi | 28000 | nM | Ki | J Med Chem (1993) 36: 1333-42 [PMID:8496902] |
| ChEMBL | Displacement of [3H]-N6-(2-phenylisopropyl)adenosine from Adenosine A1 receptor in rat cortical membranes | B | 4.55 | pKi | 28000 | nM | Ki | Bioorg Med Chem (2015) 23: 6641-6649 [PMID:26392370] |
| ChEMBL | Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain cortical membranes | B | 4.55 | pKi | 28000 | nM | Ki | J Med Chem (1997) 40: 4396-4405 [PMID:9435909] |
| ChEMBL | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes | B | 4.55 | pKi | 28000 | nM | Ki | J Med Chem (2013) 56: 4580-4596 [PMID:23631427] |
| ChEMBL | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis | B | 5 | pKi | >10000 | nM | Ki | J Med Chem (2013) 56: 4580-4596 [PMID:23631427] |
| ChEMBL | Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes. | B | 6 | pKi | >1000 | nM | Ki | J Med Chem (1997) 40: 4396-4405 [PMID:9435909] |
| A2A receptor/Adenosine A2a receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL251] [GtoPdb: 19] [UniProtKB: P29274] | ||||||||
| ChEMBL | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis | B | 6.69 | pKi | 204.2 | nM | Ki | J Med Chem (2013) 56: 1247-1261 [PMID:23281824] |
| ChEMBL | Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis | B | 7.42 | pKi | 38.1 | nM | Ki | J Med Chem (2013) 56: 4580-4596 [PMID:23631427] |
| ChEMBL | Antagonist activity against adenosine A2 receptor | F | 7.44 | pKi | 36 | nM | Ki | J Med Chem (2008) 51: 347-372 [PMID:18181565] |
| A2A receptor/Adenosine A2a receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL302] [GtoPdb: 19] [UniProtKB: P30543] | ||||||||
| ChEMBL | Binding affinity to A2 adenosine receptor derived from rat striatum assessed as inhibition constant | B | 7.27 | pKi | 54 | nM | Ki | J Med Chem (2021) 64: 7156-7178 [PMID:34019396] |
| ChEMBL | Antagonist activity at rat adenosine A2A receptor | B | 7.27 | pKi | 54 | nM | Ki | Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167] |
| ChEMBL | Displacement of [3H]-CGS 21680 from Adenosine A2A receptor in rat cortical membranes | B | 7.27 | pKi | 54 | nM | Ki | Bioorg Med Chem (2015) 23: 6641-6649 [PMID:26392370] |
| GtoPdb | - | - | 7.27 | pKi | 54 | nM | Ki | J Med Chem (1993) 36: 1333-42 [PMID:8496902] |
| ChEMBL | Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes. | B | 7.44 | pKi | 36 | nM | Ki | J Med Chem (1997) 40: 4396-4405 [PMID:9435909] |
| ChEMBL | Binding affinity to adenosine A2A receptor in rat brain striatal membranes | B | 7.44 | pKi | 36 | nM | Ki | J Med Chem (2015) 58: 6717-6732 [PMID:25915162] |
| ChEMBL | Binding affinity to A2A receptor in rat brain striatal membrane by radioligand displacement assay | B | 7.44 | pKi | 36 | nM | Ki | J Med Chem (2013) 56: 1247-1261 [PMID:23281824] |
| ChEMBL | Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis | B | 7.55 | pKi | 28.1 | nM | Ki | J Med Chem (2013) 56: 4580-4596 [PMID:23631427] |
| ChEMBL | Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane | B | 8.04 | pKi | 9.08 | nM | Ki | J Med Chem (1994) 37: 3373-3382 [PMID:7932565] |
| A2B receptor/Adenosine A2b receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL255] [GtoPdb: 20] [UniProtKB: P29275] | ||||||||
| ChEMBL | Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells | B | 5.09 | pKi | 8200 | nM | Ki | J Med Chem (2013) 56: 4580-4596 [PMID:23631427] |
| ChEMBL | Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis | B | 6 | pKi | >1000 | nM | Ki | J Med Chem (2013) 56: 4580-4596 [PMID:23631427] |
| A2B receptor in Rat [GtoPdb: 20] [UniProtKB: P29276] | ||||||||
| GtoPdb | - | - | 5.09 | pKi | 8200 | nM | Ki | Adenosine receptors: selective agonists and antagonists.. Adenosine and adenine nucleotides: from molecular biology to integrative physiology. (1995) |
| A3 receptor/Adenosine A3 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL256] [GtoPdb: 21] [UniProtKB: P0DMS8] | ||||||||
| ChEMBL | Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis | B | 6 | pKi | >1000 | nM | Ki | J Med Chem (2013) 56: 4580-4596 [PMID:23631427] |
| A3 receptor in Rat [GtoPdb: 21] [UniProtKB: P28647] | ||||||||
| GtoPdb | - | - | 5 | pKi | >10000 | nM | Ki | Mol Pharmacol (1994) 45: 1101-11 [PMID:8022403] |
| Monoamine oxidase A in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1951] [GtoPdb: 2489] [UniProtKB: P21397] | ||||||||
| ChEMBL | Inhibition of human MAO-A | B | 5 | pIC50 | >10000 | nM | IC50 | Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167] |
| ChEMBL | Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay | B | 5 | pIC50 | >10000 | nM | IC50 | Bioorg Med Chem (2019) 27: 1195-1210 [PMID:30808606] |
| Monoamine oxidase B in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2039] [GtoPdb: 2490] [UniProtKB: P27338] | ||||||||
| ChEMBL | Inhibition of MAOB in human liver mitochondria | B | 6.63 | pKi | 235 | nM | Ki | J Med Chem (2013) 56: 1247-1261 [PMID:23281824] |
| ChEMBL | Inhibition of human recombinant soluble MAO-B expressed in Pichia pastoris incubated for 30 mins prior to substrate addition measured after 60 mins by MAO-Glo assay | B | 6.68 | pKi | 210 | nM | Ki | Bioorg Med Chem (2015) 23: 770-778 [PMID:25600407] |
| ChEMBL | Inhibition of human MAOB | B | 7 | pKi | 100 | nM | Ki | Medchemcomm (2019) 10: 10-25 [PMID:30774851] |
| ChEMBL | Inhibition of recombinant wild-type MAOB from human liver expressed in Pichia pastoris | B | 7.07 | pKi | 86 | nM | Ki | Bioorg Med Chem Lett (2009) 19: 2509-2513 [PMID:19342233] |
| ChEMBL | Inhibition of MAO-B (unknown origin) | B | 7.09 | pKi | 80.6 | nM | Ki | Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167] |
| ChEMBL | Inhibition of MAOB | B | 7.15 | pKi | 70 | nM | Ki | J Med Chem (2008) 51: 347-372 [PMID:18181565] |
| ChEMBL | Inhibition of human MAOB after 1 hr by luminescence assay | B | 6.23 | pIC50 | 587.6 | nM | IC50 | J Med Chem (2013) 56: 1247-1261 [PMID:23281824] |
| ChEMBL | Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis | B | 7.74 | pIC50 | 18.1 | nM | IC50 | J Med Chem (2013) 56: 4580-4596 [PMID:23631427] |
| ChEMBL | Inhibition of human MAO-B | B | 7.75 | pIC50 | 17.8 | nM | IC50 | Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167] |
| ChEMBL | Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay | B | 7.75 | pIC50 | 17.8 | nM | IC50 | Bioorg Med Chem (2019) 27: 1195-1210 [PMID:30808606] |
| Monoamine oxidase B in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3050] [GtoPdb: 2490] [UniProtKB: Q8BW75] | ||||||||
| ChEMBL | Inhibition of mouse brain MAOB | B | 7 | pKi | 100 | nM | Ki | Bioorg Med Chem (2009) 17: 7523-7530 [PMID:19804982] |
| Monoamine oxidase B in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2993] [GtoPdb: 2490] [UniProtKB: P19643] | ||||||||
| ChEMBL | Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis | B | 7.41 | pIC50 | 38.5 | nM | IC50 | J Med Chem (2013) 56: 4580-4596 [PMID:23631427] |
| Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay | F | 4.9 | pIC50 | 12589.25 | 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 | 4.9 | pIC50 | 12589.25 | 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 | 4.9 | pIC50 | 12589.25 | 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 | 4.9 | pIC50 | 12589.25 | 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 | 5 | pIC50 | 10000 | 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 | 5 | pIC50 | 10000 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
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]
