lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-VRJZYCAVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-IKFDLSNFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-JYLBPROKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nnn(n2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: QKEIJNZWIGKNBT-SLQHSKKLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 605.79, ALogP 3.44, HBA 12, HBD 2, PSA 158.06, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2nnc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: JSDPDCDUZOOHPM-YCBCECCRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.59, ALogP 0.75, HBA 11, HBD 3, PSA 140.99, QED 0.33
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2nnnc2-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: XWMICCNJUKWEMB-YCBCECCRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 479.59, ALogP 0.75, HBA 11, HBD 3, PSA 140.99, QED 0.33
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2cn(nn2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: HEXVAEOXQIHDTH-MZWYABKVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 604.8, ALogP 4.04, HBA 11, HBD 2, PSA 145.17, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2cc(nn2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: HIEVIRSGDZBQRD-OTEICFHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 478.6, ALogP 1.35, HBA 10, HBD 3, PSA 128.1, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IFJBHFDNYBNAFZ-XQNSMLJCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE measured for 1 min by Ellman's method
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 365.48, ALogP 3.1, HBA 4, HBD 1, PSA 53.93, QED 0.61
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: PZUITVNJLUHHRJ-JJIBRWJFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE measured for 1 min by Ellman's method
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 379.5, ALogP 3.49, HBA 4, HBD 1, PSA 53.93, QED 0.56
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3Cl)C[C@@H]1N2C
InChIKey: GMQDRAINJQKNMS-VZAMPYOESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at muscarinic M3 receptor in guinea pig ilea assessed as inhibition of carbachol-induced contraction
Measurement: Kd = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 337.8, ALogP 2.66, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3[N+](=O)[O-])C[C@@H]1N2C
InChIKey: FSGYKLAGSGORJN-VZAMPYOESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at muscarinic M3 receptor in guinea pig ilea assessed as inhibition of carbachol-induced contraction
Measurement: Kd = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.36, ALogP 1.92, HBA 7, HBD 0, PSA 98.98, QED 0.47
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)Cc3ccccc3)C[C@@H]1N2C
InChIKey: PQJZUIOEFRGPGF-YVSFHVDLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at muscarinic M3 receptor in guinea pig ilea assessed as inhibition of carbachol-induced contraction
Measurement: Kd = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 317.38, ALogP 1.94, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@@H]1N2C
InChIKey: DLIFIQGFJYIOIZ-FZKCQIBNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at muscarinic M3 receptor in guinea pig ilea assessed as inhibition of carbachol-induced contraction
Measurement: Kd = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 303.36, ALogP 2.01, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(CCl)cc1
InChIKey: RRESDMSNRHUMGC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.82, ALogP 4.01, HBA 4, HBD 1, PSA 68.53, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WSJYANUXYPFGPR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.35, ALogP 4.29, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: UEEDYBNIUXWFAP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.76, ALogP 4.06, HBA 3, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IXPHIGAYXJJXNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 488.87, ALogP 3.81, HBA 6, HBD 1, PSA 94.47, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1
InChIKey: LOPOBSJDASSEKN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.84, ALogP 3.5, HBA 6, HBD 1, PSA 94.47, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIKey: NDOLIIHMVOZCMD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 17730 nM (pChEMBL 4.75)
Descriptors: MW 371.82, ALogP 4.32, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): CCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: JBMSOEFHPCTJTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 49570 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.85, ALogP 4.57, HBA 4, HBD 1, PSA 68.53, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1
InChIKey: PLYKGAOPLXCEPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 448.93, ALogP 3.31, HBA 6, HBD 1, PSA 94.47, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)O)C1
InChIKey: QVDWMUNEMKEXNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 76250 nM (pChEMBL 4.119999885559082)
Descriptors: MW 383.83, ALogP 4.18, HBA 4, HBD 1, PSA 68.53, QED 0.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VRRWZSTUYYSDCY-DRRBYMECSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1520.79
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in HEK293 cells assessed as stimulation of 86Rb+ efflux after 2 hrs by liquid scintillation counting analysis
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CCN1
InChIKey: JFPXLNSBLNDHFH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.35, ALogP 2.62, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)C[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccc(O)cc1
InChIKey: JSXDYCAVWGVFLX-SDOQUPDNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C[C@H](CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AZMWAHGYNUNWBB-KPPTUHEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VJTRLNGWCWXROJ-KPPTUHEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Deltorphin from DOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](CC(N)=O)Cc1ccccc1
InChIKey: GTHUQSLVJIYHHG-SDOQUPDNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: OQPYDZQJBICVMH-SYYKKAFVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I](+/-)DOI from human 5-HT2B receptor transfected in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 439.6, ALogP 2.65, HBA 5, HBD 1, PSA 60.82, QED 0.75
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCCN3CCCCC3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: HPRWHXGAJGUOCP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki = 12513 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.4
Compound (SMILES): CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIKey: WHIKSLGSXKIHCA-IGCCMALHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis wild type InhA
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 540.57, ALogP 1.18, HBA 10, HBD 4, PSA 177.04, QED 0.32
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCNCC2)cc1
InChIKey: XLGGPHXVLBTVEQ-HUSNPGIHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 617.74, ALogP -0.05, HBA 10, HBD 7, PSA 189.5, QED 0.17
Compound (SMILES): Cc1cc(CCCC(=O)NC(C)(C)C(=O)N2CCNCC2)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: HZIRWWOSGYBPSU-RHBSMATHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 631.77, ALogP 0.26, HBA 10, HBD 7, PSA 189.5, QED 0.17
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O
InChIKey: IYLBMSHZRRWSRM-FALOATQWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 14740 nM (pChEMBL 4.829999923706055)
Descriptors: MW 675.63, ALogP -2.48, HBA 10, HBD 9, PSA 289.68, QED 0.08
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1
InChIKey: VMJFTOSOFDEKTM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET Y1235D mutant (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 471.54, ALogP 3.16, HBA 7, HBD 1, PSA 106.84, QED 0.41
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KIRVLPVFDKQTQF-QLFNPVIXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1646.95
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KIRVLPVFDKQTQF-BVSPDFHBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1646.95
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NEZJXKKVAAYZDD-FGKMWJJFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1672.99
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: HCEITYKMCSXXGB-RSXGRFIASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1569.86
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GZWGEWCWRAMJIB-TWLSXMBOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1645.96
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PRYYHHFRVDNBGC-HOFFULRPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1595.9
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VEILVGZVAAYSGV-LPUQDNEISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1585.87
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC1=O
InChIKey: APKRYKHCQYCPOP-GWRXOYJXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1559.83
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QYTCKLVMQSPBHM-XBDJTHPXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1685.99
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JSYBMOUNBDELGQ-OBCYGROVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1685.99
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DQERTDAJMWQGCP-JCSVUNJHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1761.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JNZZLOWHYPHQNM-SDPBZCNWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1712.02
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](C)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WZWRPPXTHKSPII-YVFDGVDHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1550.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCCN)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NWHFBPXVJZXMAY-UQNATJPTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1607.91
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OPOVMSXOYHIUDD-UQNATJPTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1649.95
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)[C@]23CCCN2C(=O)[C@@H](CSCC3=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UPVUZHSJQHSUQD-DQRIJPQFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1547.81
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: FJKDUHWEJJLMQP-KDAQYEFXSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase-7 (unknown origin)
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 557.07, ALogP 1.58, HBA 7, HBD 4, PSA 175.97, QED 0.33
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: RGINHWLPKMMZFM-HNRLDMCXSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (unknown origin)
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 638.7, ALogP 0.41, HBA 9, HBD 5, PSA 225.58, QED 0.19
Compound (SMILES): Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: MKSKJVIBSRUWSZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells at holding potential of -125 mV with test potentials to -10 mV by whole cell voltage clamp method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.51, ALogP 4.01, HBA 8, HBD 1, PSA 109.9, QED 0.49
Compound (SMILES): O=C1OC(c2cc(I)c(O)c(I)c2)(c2c(I)cc(O)cc2I)c2ccccc21
InChIKey: FSEVMRBUPGTANR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruitment mediated luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 821.91, ALogP 5.98, HBA 4, HBD 2, PSA 66.76, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BHQDUEIUHBHLON-JGGKKDDOSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 759.82, ALogP -0.34, HBA 9, HBD 12, PSA 314.94, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BZKOMDWHRRVIDX-GKIXMTHWSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE expressed in CHO cells in presence of [125I]-insulin by HTRF assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 743.82, ALogP 0.69, HBA 8, HBD 11, PSA 294.71, QED 0.02
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: KSTGTGUMVOFPSQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat GST-tagged CK1delta M82F mutant at 10 uM using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 520.58, ALogP 5.24, HBA 8, HBD 1, PSA 76.88, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: NPQYORAPVDDBMZ-RRKGXFBGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase-3 (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 667.78, ALogP 0.74, HBA 9, HBD 6, PSA 240.16, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: NFNHDUDACIDJAE-GQNWZVDISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase-3 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 754.86, ALogP 1.8, HBA 9, HBD 7, PSA 255.95, QED 0.09
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(C)C
InChIKey: YPVHLSJXDPMUQA-FXWAWSABSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase-8 (unknown origin)
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 668.7, ALogP 1.83, HBA 9, HBD 6, PSA 226.53, QED 0.1
Compound (SMILES): CCCC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)CC1
InChIKey: CJZGRIRZVHNUSM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of human TASK3 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 468.6, ALogP 4.93, HBA 5, HBD 0, PSA 66.4, QED 0.51
Compound (SMILES): Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIKey: PIHSZIXJTORHOL-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Patch Clamp Assay: For patch clamp experiments, HEK293 cells are stably transfected with canine TRPM8 and cultured in DMEM supplemented with 10% fetal bovine serum, 100 units/ml penicillin, 100 μg/ml streptomycin and 1 mg/ml G418. Cells are maintained at 37° C. and in 5% CO2.The extracellular solution contains (in mM): NaCl, 132; EGTA, 1; KCl, 5.4; MgCl2, 0.8; HEPES, 10; glucose, 10; pH=7.4. Recordings are performed using the conventional whole-cell patch clamp technique, 1-2 days after plating cells onto glass coverslips at densities appropriate for single cell recording. Currents are amplified by a patch clamp amplifier and filtered at 2 kHz (Axopatch 200B, Molecular Devices, Union City, Calif.). Menthol (100 μM) is applied to the cell at 0.5 ml/min via a gravity-fed perfusion system. Recordings involving menthol activation are performed at 22° C.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 523.53, ALogP 6.46, HBA 4, HBD 1, PSA 74.68, QED 0.29
Compound (SMILES): Cc1nocc1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(N)n1
InChIKey: LJBDZHNZGFGQNL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in SHSY5Y cells by IonWorks Quattro selectivity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.31, ALogP 3.78, HBA 6, HBD 2, PSA 103.27, QED 0.72
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: JUCACKLNHTWUCA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 494.34, ALogP 4.92, HBA 7, HBD 1, PSA 99, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: BZHXHYQSHOIRAH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.91, ALogP 6, HBA 7, HBD 1, PSA 94.07, QED 0.31
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: WAHPFNHELVVPSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 499.38, ALogP 5.58, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: KUEGRSXKAHKHIA-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 465.92, ALogP 4.32, HBA 8, HBD 1, PSA 99, QED 0.45
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC(F)(F)CC2)CC1
InChIKey: FGMUHFCARDYHEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.54, ALogP 3, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(OC)c3)s2)c1
InChIKey: BTXOYSPNQOWPQS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.44, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(C)c3)s2)c1
InChIKey: BABRITZRSIMSNK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 337.44, ALogP 5.01, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CC(C)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIKey: DJWGTNCIAUYYCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.44, ALogP 3.29, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIKey: PTHJVFQTMJMDKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Competitive inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.28, ALogP 3.87, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ITOFPJRDSCGOSA-KZLRUDJFSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Displacement of ephrin-B1-Fc from EphB3 receptor Fc ectodomain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 562.8, ALogP 6.72, HBA 3, HBD 4, PSA 102.42, QED 0.29
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AQHKFYHHIIOAEO-BMLIUANNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.49, ALogP 3.04, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): On1ncc2cc(CCc3nn[nH]n3)ccc21
InChIKey: YGDLGRHJAGOPII-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 230.23, ALogP 0.57, HBA 6, HBD 2, PSA 92.51, QED 0.64
Compound (SMILES): COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
InChIKey: DGAZLNHJYDOWLG-QWRGUYRKSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein-labeled human E-cadherin (residues 819-873) interaction by FP competitive inhibition assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AABXXZMFZZDFMA-SUYFBKLISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: BVSYFLLFDCLRSV-CPPXKNBNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: AABXXZMFZZDFMA-OJAPUXPCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: BVSYFLLFDCLRSV-WHYFJZPVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-VRJZYCAVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-IKFDLSNFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-JYLBPROKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: PZUITVNJLUHHRJ-JJIBRWJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE measured for 1 min by Ellman's method
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 379.5, ALogP 3.49, HBA 4, HBD 1, PSA 53.93, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(CCl)cc1
InChIKey: RRESDMSNRHUMGC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition Assay: Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. S-tetralol was used since it is also a substrate of the highly related AKR1C1 and AKR1C2 enzymes. Inhibition of AKR1C1 and AKR1C2 is undesirable in the context of prostate cancer since they are involved in the elimination of DHT (see FIG. 1B; see also Rizner et al, 2003; Steckelbroeck et al. 2004). All assays were performed at Km so that IC50 values across enzyme forms were comparable.An exemplary screening strategy was against homogeneous recombinant AKR1C3 and its highly related enzyme AKR1C2 to generate full dose-response curves and IC50 values.
Measurement: IC50 = 49.75 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.82, ALogP 4.01, HBA 4, HBD 1, PSA 68.53, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WSJYANUXYPFGPR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition Assay: Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. S-tetralol was used since it is also a substrate of the highly related AKR1C1 and AKR1C2 enzymes. Inhibition of AKR1C1 and AKR1C2 is undesirable in the context of prostate cancer since they are involved in the elimination of DHT (see FIG. 1B; see also Rizner et al, 2003; Steckelbroeck et al. 2004). All assays were performed at Km so that IC50 values across enzyme forms were comparable.An exemplary screening strategy was against homogeneous recombinant AKR1C3 and its highly related enzyme AKR1C2 to generate full dose-response curves and IC50 values.
Measurement: IC50 = 35.73 nM (pChEMBL 7.449999809265137)
Descriptors: MW 391.35, ALogP 4.29, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IXPHIGAYXJJXNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition Assay: Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. S-tetralol was used since it is also a substrate of the highly related AKR1C1 and AKR1C2 enzymes. Inhibition of AKR1C1 and AKR1C2 is undesirable in the context of prostate cancer since they are involved in the elimination of DHT (see FIG. 1B; see also Rizner et al, 2003; Steckelbroeck et al. 2004). All assays were performed at Km so that IC50 values across enzyme forms were comparable.An exemplary screening strategy was against homogeneous recombinant AKR1C3 and its highly related enzyme AKR1C2 to generate full dose-response curves and IC50 values.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 488.87, ALogP 3.81, HBA 6, HBD 1, PSA 94.47, QED 0.59