THIQ [Ligand Id: 1338] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL339053
  • MC1 receptor/Melanocortin receptor 1 in Human [ChEMBL: CHEMBL3795] [GtoPdb: 282] [UniProtKB: Q01726]
1 CHEMBL339053_lig_chart_1 Melanocortin receptor 1 Human
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  • MC2 receptor/Melanocortin receptor 2 in Mouse [ChEMBL: CHEMBL2279] [GtoPdb: 283] [UniProtKB: Q64326]
  • This target only has 0 pki data point
2 CHEMBL339053_lig_chart_2 Melanocortin receptor 2 Mouse
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  • MC3 receptor/Melanocortin receptor 3 in Human [ChEMBL: CHEMBL4644] [GtoPdb: 284] [UniProtKB: P41968]
  • MC3 receptor/Melanocortin receptor 3 in Rat [ChEMBL: CHEMBL4023] [GtoPdb: 284] [UniProtKB: P32244]
3 CHEMBL339053_lig_chart_3 Melanocortin receptor 3 HumanRat
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  • MC4 receptor/Melanocortin receptor 4 in Human [ChEMBL: CHEMBL259] [GtoPdb: 285] [UniProtKB: P32245]
  • MC4 receptor/Melanocortin receptor 4 in Mouse [ChEMBL: CHEMBL3719] [GtoPdb: 285] [UniProtKB: P56450]
  • MC4 receptor/Melanocortin receptor 4 in Rat [ChEMBL: CHEMBL2700] [GtoPdb: 285] [UniProtKB: P70596]
4 CHEMBL339053_lig_chart_4 Melanocortin receptor 4 HumanMouseRat
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  • MC5 receptor/Melanocortin receptor 5 in Human [ChEMBL: CHEMBL4608] [GtoPdb: 286] [UniProtKB: P33032]
  • MC5 receptor/Melanocortin receptor 5 in Rat [ChEMBL: CHEMBL2701] [GtoPdb: 286] [UniProtKB: P35345]
5 CHEMBL339053_lig_chart_5 Melanocortin receptor 5 HumanRat
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
MC1 receptor/Melanocortin receptor 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3795] [GtoPdb: 282] [UniProtKB: Q01726]
ChEMBL Inhibitory activity towards human Melanocortin 1 Receptor B 5.3 pKi >5000 nM Ki Bioorg. Med. Chem. Lett. (2005) 15: 2819-2823 [PMID:15911261]
ChEMBL Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 receptor B 5.82 pKi 1500 nM Ki Bioorg. Med. Chem. Lett. (2004) 14: 4417-4423 [PMID:15357964]
ChEMBL Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH B 6.12 pKi 760 nM Ki J. Med. Chem. (2004) 47: 4613-4626 [PMID:15317471]
ChEMBL Displacement of europium labeled NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells B 6.52 pKi 300 nM Ki Bioorg. Med. Chem. Lett. (2008) 18: 1223-1228 [PMID:18078748]
ChEMBL Evaluated for binding affinity against human melanocortin 1 (hMC1R) receptor by displacing [125I]NDP-alpha-MSH radioligand expressed in CHO cells F 5.68 pIC50 2067 nM IC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC1R expressed in CHO cells B 5.69 pIC50 2063 nM IC50 Bioorg. Med. Chem. Lett. (2005) 15: 3430-3433 [PMID:15951175]
ChEMBL Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells B 5.69 pIC50 2063 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1130-1133 [PMID:16364639]
ChEMBL Functional activity as concentration at 50% maximum cAMP accumulation in human melanocortin 1 (MC1R) receptor F 5.55 pEC50 2850 nM EC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Activity against human MC1BR by cAMP accumulation F 5.55 pEC50 2850 nM EC50 Bioorg. Med. Chem. Lett. (2006) 16: 1130-1133 [PMID:16364639]
ChEMBL In vitro cAMP accumulation in HEK cells transfected with human Melanocortin 1 receptor (hMC1R) F 5.85 pEC50 1400 nM EC50 Bioorg. Med. Chem. Lett. (2003) 13: 3793-3796 [PMID:14552781]
ChEMBL Agonist activity at human MC1 receptor expressed in HEK293 cells F 8.3 pEC50 5 nM EC50 Bioorg. Med. Chem. Lett. (2008) 18: 1223-1228 [PMID:18078748]
MC2 receptor/Melanocortin receptor 2 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2279] [GtoPdb: 283] [UniProtKB: Q64326]
ChEMBL In vitro cAMP accumulation in Y1 cells transfected with mouse Melanocortin 2 receptor (mMC2R) F 5 pEC50 >10000 nM EC50 Bioorg. Med. Chem. Lett. (2003) 13: 3793-3796 [PMID:14552781]
MC3 receptor/Melanocortin receptor 3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4644] [GtoPdb: 284] [UniProtKB: P41968]
ChEMBL Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH B 5.35 pKi 4500 nM Ki J. Med. Chem. (2004) 47: 4613-4626 [PMID:15317471]
ChEMBL Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 receptor B 5.64 pKi 2300 nM Ki Bioorg. Med. Chem. Lett. (2004) 14: 4417-4423 [PMID:15357964]
ChEMBL Inhibitory activity towards human Melanocortin 3 Receptor B 6.13 pKi 736 nM Ki Bioorg. Med. Chem. Lett. (2005) 15: 2819-2823 [PMID:15911261]
ChEMBL Displacement of europium labeled NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells B 6.9 pKi 125 nM Ki Bioorg. Med. Chem. Lett. (2008) 18: 1223-1228 [PMID:18078748]
ChEMBL Evaluated for binding affinity against human Melanocortin-3 receptor (hMC3R) by displacing [125I]NDP-alpha-MSH radioligand expressed in CHO cells B 6.12 pIC50 761 nM IC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC3R expressed in CHO cells B 6.12 pIC50 761 nM IC50 Bioorg. Med. Chem. Lett. (2005) 15: 3430-3433 [PMID:15951175]
ChEMBL Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells B 6.12 pIC50 761 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1130-1133 [PMID:16364639]
ChEMBL Evaluated for Functional Activity at MC3R as effective concentration at 50% maximum CMP accumulation F 5.6 pEC50 2487 nM EC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Functional activity as concentration at 50% maximum cAMP accumulation in human melanocortin 1 (MC3R) receptor F 5.6 pEC50 2487 nM EC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Activity against human MC3R by cAMP accumulation F 5.6 pEC50 2487 nM EC50 Bioorg. Med. Chem. Lett. (2006) 16: 1130-1133 [PMID:16364639]
ChEMBL In vitro cAMP accumulation in HEK cells transfected with human Melanocortin 3 receptor (hMC3R) F 5.85 pEC50 1400 nM EC50 Bioorg. Med. Chem. Lett. (2003) 13: 3793-3796 [PMID:14552781]
ChEMBL Agonist activity at human MC3 receptor expressed in HEK293 cells F 6.8 pEC50 160 nM EC50 Bioorg. Med. Chem. Lett. (2008) 18: 1223-1228 [PMID:18078748]
MC3 receptor/Melanocortin receptor 3 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4023] [GtoPdb: 284] [UniProtKB: P32244]
ChEMBL Evaluated for binding affinity against rat Melanocortin-3 receptor (rMC3R) by displacing [125I]-NDP-alpha-MSH radioligand expressed in CHO cells B 5.73 pIC50 1883 nM IC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Functional activity as concentration at 50% maximum cAMP accumulation in rat Melanocortin-3 receptor (rMC3R) F 5.88 pEC50 1325 nM EC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
MC4 receptor/Melanocortin receptor 4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL259] [GtoPdb: 285] [UniProtKB: P32245]
ChEMBL Displacement of [125I]NDP-alpha-MSH from MC4R D122A mutant expressed in HEK293 cells B 6.19 pKi 646 nM Ki J. Med. Chem. (2004) 47: 6821-6830 [PMID:15615531]
ChEMBL Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287A expressed in HEK293 cells B 6.89 pKi 129 nM Ki J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Displacement of [125I]NDP-alpha-MSH from mutant MC4R I129A expressed in HEK293 cells B 7.09 pKi 81 nM Ki J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH B 7.1 pKi 80 nM Ki J. Med. Chem. (2004) 47: 4613-4626 [PMID:15317471]
ChEMBL Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268A expressed in HEK293 cells B 7.3 pKi 50 nM Ki J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184L expressed in HEK293 cells B 7.42 pKi 38 nM Ki J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor B 7.48 pKi 33 nM Ki Bioorg. Med. Chem. Lett. (2004) 14: 4417-4423 [PMID:15357964]
ChEMBL Displacement of [125I]NDP-alpha-MSH from mutant MC4R I125A expressed in HEK293 cells B 7.7 pKi 20 nM Ki J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells B 8.01 pKi 9.8 nM Ki J. Med. Chem. (2004) 47: 6821-6830 [PMID:15615531]
ChEMBL Inhibitory activity towards human Melanocortin 4 Receptor B 8.05 pKi 9 nM Ki Bioorg. Med. Chem. Lett. (2005) 15: 2819-2823 [PMID:15911261]
ChEMBL Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 cells B 8.07 pKi 8.5 nM Ki J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Displacement of [125I]NDP-alpha-MSH from human wild type MC4R expressed in HEK293 cells B 8.17 pKi 6.7 nM Ki J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Displacement of [125I]NDP-alpha-MSH from mutant MC4R I291A expressed in HEK293 cells B 8.3 pKi 5 nM Ki J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 cells B 8.34 pKi 4.6 nM Ki J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 cells B 8.49 pKi 3.2 nM Ki J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Displacement of europium labeled NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells B 8.52 pKi 3 nM Ki Bioorg. Med. Chem. Lett. (2008) 18: 1223-1228 [PMID:18078748]
ChEMBL Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH B 10.3 pKi 0.05 nM Ki J. Med. Chem. (2004) 47: 4613-4626 [PMID:15317471]
ChEMBL Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors B 8.05 pIC50 9 nM IC50 Bioorg. Med. Chem. Lett. (2003) 13: 4341-4344 [PMID:14643322]
GtoPdb - - 8.9 pIC50 1.26 nM IC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Evaluated for binding affinity against Melanocortin-4 receptor by displacing [125I]-NDP-alpha-MSH radioligand expressed in CHO cells B 8.92 pIC50 1.2 nM IC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Evaluated for binding affinity against human Melanocortin-4 receptor (hMC4R) by displacing [125I]NDP-alpha-MSH radioligand expressed in CHO cells B 8.92 pIC50 1.2 nM IC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC4R expressed in CHO cells B 8.92 pIC50 1.2 nM IC50 Bioorg. Med. Chem. Lett. (2005) 15: 3430-3433 [PMID:15951175]
ChEMBL Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells B 8.92 pIC50 1.2 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1130-1133 [PMID:16364639]
ChEMBL Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells B 8.92 pIC50 1.2 nM IC50 J. Med. Chem. (2004) 47: 6821-6830 [PMID:15615531]
ChEMBL Agonist activity at the mutant MC4R I291A expressed in HEK293 cells by cAMP accumulation F 6 pEC50 >1000 nM EC50 J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Agonist activity at human MC4 D122A mutant expressed in HEK293 cells assessed as stimulation of cAMP production F 7.31 pEC50 49 nM EC50 J. Med. Chem. (2004) 47: 6821-6830 [PMID:15615531]
ChEMBL Agonist activity at the mutant MC4R I129A expressed in HEK293 cells by cAMP accumulation F 7.39 pEC50 41 nM EC50 J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Agonist activity at the mutant MC4R Y287A expressed in HEK293 cells by cAMP accumulation F 7.59 pEC50 26 nM EC50 J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Agonist activity at the mutant MC4R I125A expressed in HEK293 cells by cAMP accumulation F 7.92 pEC50 12 nM EC50 J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Agonist activity at the mutant MC4R F184L expressed in HEK293 cells by cAMP accumulation F 8.07 pEC50 8.5 nM EC50 J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor F 8.24 pEC50 5.7 nM EC50 Bioorg. Med. Chem. Lett. (2004) 14: 4417-4423 [PMID:15357964]
ChEMBL Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R) F 8.4 pEC50 4 nM EC50 Bioorg. Med. Chem. Lett. (2003) 13: 3793-3796 [PMID:14552781]
ChEMBL Stimulation of adenylate cyclase in HEK293 cells expressing the human MC4R receptor was determined by measuring cAMP accumulation using the RPA559 SPA assay F 8.44 pEC50 3.6 nM EC50 Bioorg. Med. Chem. Lett. (2003) 13: 4341-4344 [PMID:14643322]
ChEMBL Activity against human MC4R by cAMP accumulation F 8.68 pEC50 2.1 nM EC50 Bioorg. Med. Chem. Lett. (2006) 16: 1130-1133 [PMID:16364639]
ChEMBL Evaluated for Functional Activity at Melanocortin-4 receptor as effective concentration at 50% maximum CMP accumulation F 8.68 pEC50 2.1 nM EC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Agonist activity at human MC4 receptor F 8.68 pEC50 2.1 nM EC50 Bioorg. Med. Chem. Lett. (2008) 18: 1223-1228 [PMID:18078748]
ChEMBL Functional activity as concentration at 50% maximum cAMP accumulation in human Melanocortin-4 receptor F 8.68 pEC50 2.1 nM EC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Agonist activity at the mutant MC4R Y268F expressed in HEK293 cells by cAMP accumulation F 8.82 pEC50 1.5 nM EC50 J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as stimulation of cAMP production F 8.84 pEC50 1.45 nM EC50 J. Med. Chem. (2004) 47: 6821-6830 [PMID:15615531]
ChEMBL Agonist activity at the human wild type MC4R expressed in HEK293 cells by cAMP accumulation F 8.92 pEC50 1.2 nM EC50 J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Agonist activity at human MC4 receptor expressed in HEK293 cells F 9 pEC50 1 nM EC50 Bioorg. Med. Chem. Lett. (2008) 18: 1223-1228 [PMID:18078748]
ChEMBL Agonist activity at the mutant MC4R Y268A expressed in HEK293 cells by cAMP accumulation F 9.09 pEC50 0.82 nM EC50 J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Agonist activity at the mutant MC4R F184A expressed in HEK293 cells by cAMP accumulation F 9.15 pEC50 0.71 nM EC50 J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
ChEMBL Agonist activity at the mutant MC4R Y287F expressed in HEK293 cells by cAMP accumulation F 9.21 pEC50 0.61 nM EC50 J. Med. Chem. (2006) 49: 911-922 [PMID:16451057]
MC4 receptor/Melanocortin receptor 4 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3719] [GtoPdb: 285] [UniProtKB: P56450]
ChEMBL In vitro cAMP accumulation in Y1 cells transfected with mouse Melanocortin 4 receptor (mMC4R) F 8.12 pEC50 7.6 nM EC50 Bioorg. Med. Chem. Lett. (2003) 13: 3793-3796 [PMID:14552781]
MC4 receptor/Melanocortin receptor 4 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2700] [GtoPdb: 285] [UniProtKB: P70596]
ChEMBL Evaluated for binding affinity against rat Melanocortin-4 receptor (rMC4R) by displacing [125I]NDP-alpha-MSH radioligand expressed in CHO cells B 9.22 pIC50 0.6 nM IC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Functional activity as concentration at 50% maximum cAMP accumulation in rat Melanocortin-4 receptor (rMC4R) F 8.54 pEC50 2.9 nM EC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
MC5 receptor/Melanocortin receptor 5 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4608] [GtoPdb: 286] [UniProtKB: P33032]
ChEMBL Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH B 5.3 pKi 5000 nM Ki J. Med. Chem. (2004) 47: 4613-4626 [PMID:15317471]
ChEMBL Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 receptor B 6.07 pKi 860 nM Ki Bioorg. Med. Chem. Lett. (2004) 14: 4417-4423 [PMID:15357964]
ChEMBL Evaluated for binding affinity against human melanocortin 5 (hMC5R) receptor by displacing [125I]NDP-alpha-MSH radioligand expressed in CHO cells B 6.49 pIC50 326 nM IC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC5R expressed in CHO cells B 6.49 pIC50 326 nM IC50 Bioorg. Med. Chem. Lett. (2005) 15: 3430-3433 [PMID:15951175]
ChEMBL Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells B 6.49 pIC50 326 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1130-1133 [PMID:16364639]
ChEMBL In vitro cAMP accumulation in HEK cells transfected with human Melanocortin 5 receptor (hMC5R) F 5.57 pEC50 2700 nM EC50 Bioorg. Med. Chem. Lett. (2003) 13: 3793-3796 [PMID:14552781]
ChEMBL Functional activity as concentration at 50% maximum cAMP accumulation in human melanocortin 1 (MC5R) receptor F 6.13 pEC50 737 nM EC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Activity against human MC5R by cAMP accumulation F 6.13 pEC50 737 nM EC50 Bioorg. Med. Chem. Lett. (2006) 16: 1130-1133 [PMID:16364639]
ChEMBL Evaluated for Functional Activity at MC5R as effective concentration at 50% maximum CMP accumulation F 6.13 pEC50 736 nM EC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
MC5 receptor/Melanocortin receptor 5 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2701] [GtoPdb: 286] [UniProtKB: P35345]
ChEMBL Evaluated for binding affinity against rat Melanocortin-5 receptor (rMC5R) by displacing [125I]NDP-alpha-MSH radioligand expressed in CHO cells B 5.8 pIC50 1575 nM IC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]
ChEMBL Functional activity as concentration at 50% maximum cAMP accumulation in rat Melanocortin-5 receptor (rMC5R) F 5.52 pEC50 >3000 nM EC50 J. Med. Chem. (2002) 45: 4589-4593 [PMID:12361385]

ChEMBL data shown on this page come from version 27:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, CibriƔn-Uhalte E, Davies M, Dedman N, Karlsson A, MagariƱos MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]