lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccc(C#N)cc2)S(=O)(=O)O1
InChIKey: KDBRIXOWSMBZML-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 306.3, ALogP 0.75, HBA 6, HBD 0, PSA 104.54, QED 0.76
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccc(-c3ccccc3)cc2)S(=O)(=O)O1
InChIKey: FTDYLXKSXXTXOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 357.39, ALogP 2.54, HBA 5, HBD 0, PSA 80.75, QED 0.79
Compound (SMILES): CC1=CC(OCC(=O)c2ccc(Cl)cc2Cl)=NS(=O)(=O)O1
InChIKey: GIXCAZJKYIVDFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 350.18, ALogP 2.77, HBA 5, HBD 0, PSA 82.03, QED 0.78
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Sc1ccccc1[N+](=O)[O-]
InChIKey: XTEABMFZLAEEKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.35, ALogP 2.45, HBA 6, HBD 0, PSA 97.59, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
InChIKey: JXJJQOHWSVYHLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 433.3, ALogP 2.75, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccncc2)n[nH]1
InChIKey: KYZMEJZVXICXQX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cccnc2)n[nH]1
InChIKey: UMHAIDYPJKYSES-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cnccn2)n[nH]1
InChIKey: GYWQCXUVPDWXRB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 305.41, ALogP 2.09, HBA 5, HBD 3, PSA 83.56, QED 0.51
Compound (SMILES): COc1ccc2ccc3occ(CNC(C)=O)c3c2c1
InChIKey: QPKNKIVHVXHLQH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 269.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): COc1ccc2ccc3occ(CCNC(C)=O)c3c2c1
InChIKey: YKMQNVAWVSTIDM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 283.33, ALogP 3.27, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3oc(CNC(C)=O)cc3c2c1
InChIKey: OLPXPLWYIHZBLK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 269.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): COc1ccc2ccc3oc(CCNC(C)=O)cc3c2c1
InChIKey: DSOPWFZZKUFORW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 3.27, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3occ(CNC(=O)C4CC4)c3c2c1
InChIKey: SFKRKLDYEDLTLS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 295.34, ALogP 3.62, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3occ(CCNC(=O)C4CC4)c3c2c1
InChIKey: MEMHWYDEBRSNOK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 309.37, ALogP 3.66, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): COc1ccc2ccc3oc(CNC(=O)C4CC4)cc3c2c1
InChIKey: WEFKQHLHMUQVJD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 295.34, ALogP 3.62, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3oc(CCNC(=O)C4CC4)cc3c2c1
InChIKey: VKYUOILGTCMHLV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.66, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): COc1ccc2ccc3occ(CNC(=O)C(C)C)c3c2c1
InChIKey: PSTWWJGKGVTVBX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 297.35, ALogP 3.87, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3occ(CNC(=O)CF)c3c2c1
InChIKey: RVGXXLUBJYLHSV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 287.29, ALogP 3.18, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3oc(CNC(=O)CF)cc3c2c1
InChIKey: UROMGDLPCGUXCO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 287.29, ALogP 3.18, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): CCNC(=O)NCCc1coc2ccc3ccc(OC)cc3c12
InChIKey: ACOBYGMBJMXULD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.37, ALogP 3.46, HBA 3, HBD 2, PSA 63.5, QED 0.76
Compound (SMILES): CCNC(=O)NCc1cc2c(ccc3ccc(OC)cc32)o1
InChIKey: RMWXVXXNUFZESP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.34, ALogP 3.41, HBA 3, HBD 2, PSA 63.5, QED 0.78
Compound (SMILES): CCNC(=O)NCCc1cc2c(ccc3ccc(OC)cc32)o1
InChIKey: YDWXYNUSRLHRFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.46, HBA 3, HBD 2, PSA 63.5, QED 0.76
Compound (SMILES): CNC(=S)NCc1cc2c(ccc3ccc(OC)cc32)o1
InChIKey: DYGPDIAKYPPAMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.38, ALogP 3.19, HBA 3, HBD 2, PSA 46.43, QED 0.73
Compound (SMILES): CCNC(=S)NCc1cc2c(ccc3ccc(OC)cc32)o1
InChIKey: PYEBYKOPHCGWNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.41, ALogP 3.58, HBA 3, HBD 2, PSA 46.43, QED 0.72
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(F)cc(Cl)c1CC2
InChIKey: CTLWFVLVEGLKGF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of C-terminal His-V5 tagged human Notum expressed in human HEK293F cells harbouring TCF/LEF luciferase reporter gene assessed as activation of Wnt signaling using WNT3A as substrate by Steady-Glo luciferase assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 282.72, ALogP 4, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)C1)O2)NO
InChIKey: TWTUJMUGLFWIIG-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 378.43, ALogP 2.82, HBA 5, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(Cc3ccccc3)CC1)O2)NO
InChIKey: MGHXGGYDVNMUSE-CSKARUKUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.48, ALogP 3.6, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CCCOC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: UHPNIGPNFQMNSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 549.89, ALogP 6.55, HBA 5, HBD 1, PSA 76.46, QED 0.38
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3cn[nH]c3)nc21
InChIKey: WNGDCEKCMKAXBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 347.38, ALogP 3.25, HBA 6, HBD 3, PSA 104.4, QED 0.53
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3)nc21
InChIKey: OWTUZFHMSVAQSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 381.83, ALogP 3.91, HBA 6, HBD 3, PSA 104.4, QED 0.5
Compound (SMILES): Cn1nccc1-c1nc(Nc2n[nH]c3ccccc23)c2c(n1)C(C)(C)OC2
InChIKey: HMWMAHXTIWOHMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 361.41, ALogP 3.26, HBA 7, HBD 2, PSA 93.54, QED 0.58
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3C(F)F)nc21
InChIKey: SIMOEFIOKHUVBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 431.83, ALogP 4.84, HBA 6, HBD 3, PSA 104.4, QED 0.43
Compound (SMILES): c1ccc([C@H]2C[C@@H]2NCC2CCNCC2)cc1
InChIKey: MCZRLRYBKZHKLE-CABCVRRESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A after 60 mins MAO-glo assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 230.35, ALogP 2.13, HBA 2, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccccc2)cc1
InChIKey: JRZAMLMCCFHWNL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A after 60 mins MAO-glo assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.47, ALogP 4.67, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): Brc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)cc2)cc1
InChIKey: OVUOVSPMCJKBJA-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 503.24, ALogP 5.71, HBA 4, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: URSFJBVFWHGGHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A after 60 mins MAO-glo assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.47, ALogP 5.68, HBA 4, HBD 1, PSA 57.94, QED 0.56
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: JQPWKVGXPWCDEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 60 mins MAO-glo assay
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 383.5, ALogP 4.97, HBA 4, HBD 1, PSA 57.94, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IZVARFAAPIKXOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A after 60 mins MAO-glo assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.46, ALogP 5.56, HBA 5, HBD 1, PSA 67.17, QED 0.53
Compound (SMILES): CC(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc(-c3ccc(Cl)cc3)[nH]2)c1
InChIKey: WMRBMFOTNQIZHQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.89, ALogP 5.19, HBA 3, HBD 3, PSA 86.88, QED 0.47
Compound (SMILES): CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ncc(-c3ccc(Cl)cc3)[nH]2)c1
InChIKey: SCYZHSUKMASTIX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.87, ALogP 4.59, HBA 4, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(Cl)cc1
InChIKey: LMCSFTUFVXHNEA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 461.9, ALogP 4.9, HBA 4, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): CCC(=O)NCc1cnc(C(F)F)c(C(=O)Nc2nc(C)c(-c3ccc(C(F)(F)F)cc3)[nH]2)c1
InChIKey: TZFQDPLANIAZLL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.43, ALogP 5.02, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): CC(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: SSEJQWJKXGIFKM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 336.34, ALogP 2.87, HBA 3, HBD 3, PSA 86.88, QED 0.76
Compound (SMILES): CC[C@H](C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: UJVBPOROGSKTNO-JTQLQIEISA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 350.37, ALogP 3.26, HBA 3, HBD 3, PSA 86.88, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: PYFQAORCBUJYTR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 350.37, ALogP 3.26, HBA 3, HBD 3, PSA 86.88, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(C(F)(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: IXTOIVYPNATGCN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 368.36, ALogP 3.34, HBA 3, HBD 3, PSA 86.88, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)C(C)(C)C)cc1C(=O)Nc1ncc[nH]1
InChIKey: KQNYEOHTECKCBG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 314.39, ALogP 2.63, HBA 3, HBD 3, PSA 86.88, QED 0.81
Compound (SMILES): CCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: RPKSAVYFACDWIP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 348.83, ALogP 3.37, HBA 3, HBD 3, PSA 86.88, QED 0.75
Compound (SMILES): Cc1cc(Cl)c(C(=O)Nc2ncc[nH]2)cc1CNC(=O)C(C)C
InChIKey: LYZRMWQGYUWBNV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 334.81, ALogP 2.9, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): CC(C)C(=O)NCc1cc(C(=O)Nc2ncc[nH]2)c(Cl)cc1F
InChIKey: BRDXAWQPAQGSDE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.77, ALogP 2.73, HBA 3, HBD 3, PSA 86.88, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCCCO4)n3)cc(C)n2)c1
InChIKey: NGZHFHYGDSPZTP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 422.49, ALogP 2.55, HBA 8, HBD 1, PSA 104.05, QED 0.62
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)nc(C)n2)ccc1F
InChIKey: SKEAGJWUKCNICJ-LSDHHAIUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.47, ALogP 0.29, HBA 11, HBD 2, PSA 146.4, QED 0.47
Compound (SMILES): N[C@@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-LBPRGKRZSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length rat cloned GluA2(R)o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): N[C@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-GFCCVEGCSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length rat cloned GluA2(R)o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): N[C@@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: KLQKIRKWYATAMF-AWEZNQCLSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length rat cloned GluA2(R)o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 2.01, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): N[C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: KLQKIRKWYATAMF-CQSZACIVSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H]AMPA from rat cloned GluA3o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 257.29, ALogP 2.01, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCN(CC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)O
InChIKey: ZYBZKGMEENWLMP-ZVEXDJQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1292.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)Nc1ccccc1
InChIKey: JQERUKPESNWSQA-IZZNHLLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vas deferens
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N(c1ccccc1)c1ccccc1
InChIKey: AAUPKJITIZNIAU-AJQTZOPKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 576.7, ALogP 4.31, HBA 5, HBD 3, PSA 115.97, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N1CCc2ccccc2C1
InChIKey: RMFGZBFRUYKMOT-URLMMPGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 540.66, ALogP 2.53, HBA 5, HBD 3, PSA 115.97, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-JYFHCDHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)[C@H]1CSCSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: FWDMWCQXNFZSCZ-AGGIAQGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(N)=O)NC1=O
InChIKey: WULOQGGUYZIMME-CNXZJCAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor transfected in C6 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 694.88, ALogP 1.67, HBA 9, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC1=O
InChIKey: LCOADPCHIJVFTI-MYHRABSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor transfected in C6 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 695.86, ALogP 2.27, HBA 9, HBD 7, PSA 199.95, QED 0.15
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(CCCc2ccccc2)[C@H]1C5
InChIKey: XIPLMTRDNJBQQR-XQSZSLLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as [35S]GTPgammaS binding by cell based assay
Measurement: EC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 490.65, ALogP 6.24, HBA 3, HBD 2, PSA 48.49, QED 0.36
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(CO)C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: TUCMKNSLNAOLIZ-BTPDRXCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.37, ALogP 0.11, HBA 6, HBD 3, PSA 90.23, QED 0.68
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
InChIKey: VGNUFLUEYYNYCK-POCHDABASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DPN from rat MOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCCO1)CC3
InChIKey: BSCRKXLANCGZGY-QEBLJORPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 341.45, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: OQGLRMIBYLADSW-LMONUYQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at mu opioid receptor (unknown origin) expressed in CHO cell membrane assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 353.54, ALogP 4.35, HBA 4, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): O/N=C1\c2ccccc2-c2nc3ccccc3nc21
InChIKey: SZHHSFHOIDCNLD-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to human partial length JNK3 (V28 to Q422 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 247.26, ALogP 2.84, HBA 4, HBD 1, PSA 58.37, QED 0.38
Compound (SMILES): S=c1ccc2ccccc2o1
InChIKey: FRZDLTCXOSFHJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 162.21, ALogP 3.16, HBA 2, HBD 0, PSA 13.14, QED 0.55
Compound (SMILES): O=c1ccc2ccccc2s1
InChIKey: MDYPJPPXVOPUNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 162.21, ALogP 2.26, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): S=c1ccc2ccccc2s1
InChIKey: ZOVFLKOKOZVLQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 178.28, ALogP 3.63, HBA 2, HBD 0, PSA 0, QED 0.56
Compound (SMILES): C#CCOc1ccc2ccc(=S)oc2c1
InChIKey: QDQGOKLMXLFHFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 216.26, ALogP 3.17, HBA 3, HBD 0, PSA 22.37, QED 0.57
Compound (SMILES): S=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIKey: ZYZOYAFWDNUIHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.39, ALogP 4.32, HBA 6, HBD 0, PSA 53.08, QED 0.52
Compound (SMILES): C#CCCCOc1ccc2ccc(=S)oc2c1
InChIKey: WENHDPXCLGKFGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 244.31, ALogP 3.95, HBA 3, HBD 0, PSA 22.37, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO
InChIKey: NODIYCZWVUUEMT-HTZRGULJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.41, ALogP 3.64, HBA 3, HBD 3, PSA 61.36, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIKey: YFPYQMFBXQUNHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human Axl using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.48, ALogP 2.63, HBA 10, HBD 1, PSA 108.34, QED 0.43
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2C2CCCC2)CC1)c1cccc(F)c1
InChIKey: RSWWPJYGMGBREQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.59, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cccc(F)c2)C3)c1
InChIKey: BTZVGHPJECWTNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.59, ALogP 4.3, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2ccc(F)cc2)C3)c1
InChIKey: DZLVUHJQAQTQCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.59, ALogP 4.3, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1CC2CCC(C1)N2CCOc1cccc(-c2ccccc2)c1)c1cccc(Cl)c1
InChIKey: FARUXTURXOFRQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 497.06, ALogP 5.36, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): CC(=O)SCCCCCCNC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIKey: GFEBTUQSIHJLIH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.49, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: GJBKBHBYRPQQFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human EGFR L858R/T790M mutant expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 525.61, ALogP 3.72, HBA 9, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JCEMICPRKZFLLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human EGFR L858R/T790M mutant expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 587.68, ALogP 5.08, HBA 9, HBD 2, PSA 104.62, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: NYVLCULBBGEPQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human EGFR L858R/T790M mutant expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 601.71, ALogP 5.38, HBA 9, HBD 2, PSA 104.62, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: PKSQIHFZQJKHSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human EGFR L858R/T790M mutant expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 539.64, ALogP 3.97, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C3CC3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JIGMYAOWLPJYDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human EGFR L858R/T790M mutant expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 551.65, ALogP 4.29, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2sccc2CC1
InChIKey: QXENIDYJYZUXDA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned D3 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CCc2ccccc2Cc2sccc2CC1
InChIKey: KOZDJSANCQUJOB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned D3 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 257.4, ALogP 3.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2ccsc2CC1
InChIKey: XSPGVWRPBIUSAP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned D3 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIKey: ZBPNGKUYZAIANH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned D3 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.5, ALogP 5.05, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CN1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIKey: SITQSHZFILPALT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned D4 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 307.46, ALogP 4.52, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1
InChIKey: HWYGNESKQHUAQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human EGFR L858R/T790M mutant expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 509.61, ALogP 4.02, HBA 8, HBD 2, PSA 95.39, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCC)nc32)c1
InChIKey: KDHUBWDTIWMZCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human EGFR L858R/T790M mutant expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 539.64, ALogP 4.11, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): CN(C)/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: VIVMNDCFIZHJAT-ZKKXHLJNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human EGFR L858R/T790M mutant expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.92, ALogP 4.35, HBA 7, HBD 2, PSA 88.61, QED 0.5
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated CBP (unknown origin) expressed in HEK293 cells after overnight incubation by BRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 3.02, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1
InChIKey: ZVYCZICBBIUVHC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to recombinant human His-tagged CBP bromodomain expressed in bacterial expression system by isothermal titration calorimetry
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 430.55, ALogP 4.43, HBA 6, HBD 0, PSA 56.32, QED 0.43
Compound (SMILES): O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
InChIKey: INAICWLVUAKEPB-QSTFCLMHSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to human SMARCA4 (A1448 to S1575 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 321.38, ALogP 2.45, HBA 5, HBD 1, PSA 56.67, QED 0.69
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: UEMQPCYDWCSVCU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) binding to histone H3.3 by nonoBRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
InChIKey: LVDRREOUMKACNJ-BKMJKUGQSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Inhibition of human BRD7 by VP-ITC method
Measurement: Kd = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 516.06, ALogP 4.31, HBA 5, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1
InChIKey: QHZBBYLAKDGXAM-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Competitive inhibition of recombinant TNIK (unknown origin) using LRRKtide as substrate after 1 hr in presence of 300 uM ATP
Measurement: IC50 = 6177 nM (pChEMBL 5.210000038146973)
Descriptors: MW 430.33, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.61
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(N=C=S)cc12
InChIKey: YIYLMDVRSNXYOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55,940 addition measured for 90 mins by PathHunter assay
Measurement: EC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.59, ALogP 5.43, HBA 4, HBD 2, PSA 60.49, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LVBGVSFZIBQZKG-DUQWPARQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1
InChIKey: WCDFXVWDGHHCSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]-S1P from human S1P3 receptor expressed on CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.63, ALogP 6.79, HBA 5, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1
InChIKey: ZXZQKHBNVGUISZ-OQLLNIDSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 276.32, ALogP 1.79, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: HKDCGILVWMDWEN-REZTVBANSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.11, ALogP 3.32, HBA 4, HBD 2, PSA 92.75, QED 0.73
Compound (SMILES): Cc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: PYIBVOVUEMIVFG-CXUHLZMHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 290.34, ALogP 2.1, HBA 4, HBD 2, PSA 92.75, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIKey: YLZCXFNEZYMLLJ-LZYBPNLTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 355.21, ALogP 2.55, HBA 4, HBD 2, PSA 92.75, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)ccc2O)cc1
InChIKey: PMWKACHIQCGHSD-LZYBPNLTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 310.76, ALogP 2.44, HBA 4, HBD 2, PSA 92.75, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: RYYKDXCWLZFTCU-HYARGMPZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 366.44, ALogP 3.66, HBA 4, HBD 1, PSA 81.75, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIKey: ZBUILKZAUXTOSA-REZTVBANSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 345.21, ALogP 3.1, HBA 4, HBD 2, PSA 92.75, QED 0.84