lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccccc2O)cc1
InChIKey: AAUFHLHZUYBELO-UHFFFAOYSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 278.33, ALogP 1.65, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1
InChIKey: QKZSRLOSFYYOGI-UHFFFAOYSA-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 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 436.12, ALogP 3.18, HBA 4, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): Cc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: DJMASVGBPFTKRS-UHFFFAOYSA-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 292.36, ALogP 1.96, HBA 4, HBD 3, PSA 92.42, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Br)ccc2O)cc1
InChIKey: WYGRGDRZBZTNBB-UHFFFAOYSA-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 357.23, ALogP 2.41, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Cc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YTMZVBZYPIINAF-UHFFFAOYSA-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.36, ALogP 2.25, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XOGDITZCAXDMCQ-UHFFFAOYSA-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 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 368.46, ALogP 3.53, HBA 4, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1
InChIKey: LQYZOJLODAHKHF-UHFFFAOYSA-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 347.22, ALogP 2.96, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): CN(C)c1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LTKHAOIYRFOKFS-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.4, ALogP 2.01, HBA 4, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: AEIVDBATQVVQFS-RCCKNPSSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 353.42, ALogP 3.26, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cccnc2)cc1)NO
InChIKey: SOSXJHXYTVYMTE-FYJGNVAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 354.41, ALogP 2.65, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1C(F)(F)F
InChIKey: JAGKQDVFEZAXDN-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: HAFRNJXLJDDRRK-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 287.34, ALogP 2.34, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIKey: JDOORKUZGBSKNI-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: KPSNSIQILVDOIA-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 287.34, ALogP 2.34, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: XPJXJBMDXCUVRC-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIKey: AEXZCDSGHARLRD-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 291.3, ALogP 2.17, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1
InChIKey: AWMOAZTUTVLRFD-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 307.76, ALogP 2.68, HBA 3, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Br)cc1
InChIKey: HEMLKQMQAFHMID-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 352.21, ALogP 2.79, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FEEPYZGZJFLONU-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 318.31, ALogP 1.94, HBA 5, HBD 0, PSA 97.59, QED 0.64
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: MOSTYHKYQCUWGB-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 331.35, ALogP 1.72, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(F)cc2)S(=O)(=O)O1
InChIKey: QTGYNOVFUHWAHD-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)O1
InChIKey: NGJPMPYTTZGOQV-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 287.72, ALogP 1.85, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)O1
InChIKey: GOGAOWVWSWUKHI-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)C=C(C)OS2(=O)=O)c1
InChIKey: HZWYPJUCFNEDNE-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 311.32, ALogP 0.89, HBA 6, HBD 0, PSA 89.98, QED 0.77
Compound (SMILES): CC1=CC(OCC(=O)c2ccc(Br)cc2)=NS(=O)(=O)O1
InChIKey: OXPGWGBPMSFWIE-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 360.19, ALogP 2.23, HBA 5, HBD 0, PSA 82.03, QED 0.77
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)O1
InChIKey: AYFURZQJXAYOBF-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 326.29, ALogP 0.78, HBA 7, HBD 0, PSA 123.89, QED 0.45
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccc(C#N)cc2)S(=O)(=O)O1
InChIKey: KDBRIXOWSMBZML-UHFFFAOYSA-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 hydration assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 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 = 11 nM (pChEMBL 7.960000038146973)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 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 = 29 nM (pChEMBL 7.539999961853027)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 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 = 23 nM (pChEMBL 7.639999866485596)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 298.34, ALogP 3.41, HBA 3, HBD 2, PSA 63.5, QED 0.78
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 human Notum using OPTS substrate by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 282.72, ALogP 4, HBA 2, HBD 1, PSA 37.3, QED 0.86
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 deletion (746 to 750 residues) mutant (unknown origin)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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 deletion (746 to 750 residues) mutant (unknown origin)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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 deletion (746 to 750 residues) 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 deletion (746 to 750 residues) mutant (unknown origin)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Biological Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of primary, secondary and tertiary amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescence-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropanamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAO-A and MAO-B activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in duplicate within the same experiment. Briefly, a fixed amount of MAO (0.25 ug for MAO-A and 0.5 ug for MAO-B) was incubated on ice for 15 minutes in the reaction buffer, in the absence and/or in the presence of at least eight 3-fold serial dilutions each. Clorgyline and Deprenyl (Sigma Aldrich) was used as a control for specific inhibition of MAO-A and MAO-B respectively. After leaving the enzyme(s) interacting with the inhibitor, KM of kynuramine was added to each reaction for MAO-B and MAO-A assay respectively, and the reaction was left for 1 hour at 37° C. In the dark. The oxidative deamination of the substrate was stopped by adding 50 uL of NaOH 2N. The conversion of kynuramine to 4-hydroxyquinoline, was monitored by fluorescence (excitation at 320 nm, emission at 360 nm) using a microplate reader (Infinite 200, Tecan). Arbitrary units were used to measure levels of fluorescence produced in the absence and/or in the presence of inhibitor. The maximum of oxidative deamination activity was obtained by measuring the amount of 4-hydroxyquinoline formed from kynuramine deamination in the absence of inhibitor and corrected for background fluorescence in the absence of MAO enzymes. The IC50 values of each inhibitor were calculated with GraphPad Prism Software.
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Competitive inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using 2 to 100 uM dimethylated H3K4 peptide substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
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: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition West Nile virus NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.24, ALogP 5.71, HBA 4, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: JQPWKVGXPWCDEE-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 383.5, ALogP 4.97, HBA 4, HBD 1, PSA 57.94, QED 0.68
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (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 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 = 6880 nM (pChEMBL 5.159999847412109)
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 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 > 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 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 > 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 ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from cloned rat GluK3A receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 39600 nM (pChEMBL 4.400000095367432)
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)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-RRPNLBNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.1514 nM (pChEMBL 9.819999694824219)
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: Antagonist activity at human delta opioid receptor expressed in CHO cell membrane assessed as inhibition of DAMGO-induced [35S]-GTP-gammaS binding
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
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: Antagonist activity at human delta opioid receptor expressed in CHO cell membrane assessed as inhibition of DAMGO-induced [35S]-GTP-gammaS binding
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vas deferens
Measurement: EC50 = 0.01995 nM (pChEMBL 10.699999809265137)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity at delta opioid receptor (unknown origin) assessed as inhibition of adenylyl cyclase activity
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta opioid receptor transfected in C6 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor transfected in C6 cells by liquid scintillation counting assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity at delta opioid receptor (unknown origin) assessed as [35S]GTPgammaS binding by cell based assay
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 490.65, ALogP 6.24, HBA 3, HBD 2, PSA 48.49, QED 0.36
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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at MOR in Dunkin-Hartley guinea pig ileum assessed as inhibition of EFS-induced contractions incubated for 60 mins
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): S=c1ccc2ccccc2o1
InChIKey: FRZDLTCXOSFHJC-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 = 95200 nM (pChEMBL 4.019999980926514)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 216.26, ALogP 3.17, HBA 3, HBD 0, PSA 22.37, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO
InChIKey: NODIYCZWVUUEMT-HTZRGULJSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 319 nM (pChEMBL 6.5)
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 TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of recombinant human TyrO3 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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 559 nM (pChEMBL 6.25)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2sccc2CC1
InChIKey: QXENIDYJYZUXDA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned D5 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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned D5 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned D5 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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned D5 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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned D5 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from BRD4 bromodomain-1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain1 by isothermal titration calorimetry
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to human SMARCA2 (S1337 to Q1486 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (unknown origin) by Alexa Fluor 647-JQ1 probe-based fluoresence polarization competition assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
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: Binding affinity to BRD7 (unknown origin)
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 516.06, ALogP 4.31, HBA 5, HBD 1, PSA 88.48, QED 0.53
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant DOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]-S1P from human S1P4 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/c2cc(Br)cc(Br)c2O)cc1
InChIKey: HKDCGILVWMDWEN-REZTVBANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant using AChI as substrate incubated for 15 mins by Ellman's spectrophotometric method
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 434.11, ALogP 3.32, HBA 4, HBD 2, PSA 92.75, QED 0.73
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: AEIVDBATQVVQFS-RCCKNPSSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.42, ALogP 3.26, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccncc2)n[nH]1
InChIKey: KYZMEJZVXICXQX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 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 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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: 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 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: 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 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: 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 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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
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: 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 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: 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 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: 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 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: 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 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: 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 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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
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: 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 298.34, ALogP 3.41, HBA 3, HBD 2, PSA 63.5, QED 0.78