lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CCc3ccccc3C2=O)c(Cl)c1
InChIKey: ZWSPYAIDAOBFID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 0.921 nM (pChEMBL 9.039999961853027)
Descriptors: MW 392.85, ALogP 3.77, HBA 4, HBD 2, PSA 88.32, QED 0.71
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ncccc3N)cc1Cl)C2=O
InChIKey: GMUKIZAUXWBOSI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 0.689 nM (pChEMBL 9.15999984741211)
Descriptors: MW 406.83, ALogP 3.68, HBA 5, HBD 2, PSA 105.39, QED 0.65
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)c(Cl)c1
InChIKey: WLGIWTZAMCZKNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 0.236 nM (pChEMBL 9.630000114440918)
Descriptors: MW 378.82, ALogP 3.73, HBA 4, HBD 2, PSA 88.32, QED 0.73
Compound (SMILES): CC1c2ccccc2C(=O)N1c1ccc(NC(=O)c2ncccc2N)cc1Cl
InChIKey: QBPZOMXQDOXIOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.85, ALogP 4.29, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2Cc3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: BSFSWQDELBLJJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 413.26, ALogP 4.38, HBA 4, HBD 2, PSA 88.32, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3ncccc3N)cc1Cl)C2
InChIKey: LXZKLGATLUDYKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 0.319 nM (pChEMBL 9.5)
Descriptors: MW 408.85, ALogP 3.74, HBA 5, HBD 2, PSA 97.55, QED 0.68
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2Cc3ncccc3C2=O)c(Cl)c1
InChIKey: OVNPZKKOYABVCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 379.81, ALogP 3.12, HBA 5, HBD 2, PSA 101.21, QED 0.73
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1
InChIKey: IDYFBSUTCWBHIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 330.78, ALogP 2.7, HBA 4, HBD 2, PSA 88.32, QED 0.91
Compound (SMILES): CC1(C)CC(=O)N(c2ccc(NC(=O)c3ncccc3N)cc2Cl)C1
InChIKey: JQAIPFMSOMFXNR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 358.83, ALogP 3.33, HBA 4, HBD 2, PSA 88.32, QED 0.88
Compound (SMILES): CC1(C2CC2)CC(=O)N(c2ccc(NC(=O)c3ncccc3N)cc2Cl)C1
InChIKey: YTEJXIUUQRGICI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 384.87, ALogP 3.72, HBA 4, HBD 2, PSA 88.32, QED 0.84
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CC(c3c(F)cccc3Cl)CC2=O)c(Cl)c1
InChIKey: SPXQSYJYZYXNHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 459.31, ALogP 4.88, HBA 4, HBD 2, PSA 88.32, QED 0.58
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CC(c3cccnc3)CC2=O)c(Cl)c1
InChIKey: OSQZJSCWIYLIPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 407.86, ALogP 3.49, HBA 5, HBD 2, PSA 101.21, QED 0.69
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CC(Cc3ccccc3)CC2=O)c(Cl)c1
InChIKey: GMARWYTUKIGILU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 0.758 nM (pChEMBL 9.119999885559082)
Descriptors: MW 420.9, ALogP 4.17, HBA 4, HBD 2, PSA 88.32, QED 0.65
Compound (SMILES): CC(C)CC1CC(=O)N(c2ccc(NC(=O)c3ncccc3N)cc2Cl)C1
InChIKey: WQSLMUFBNLLTHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 386.88, ALogP 3.97, HBA 4, HBD 2, PSA 88.32, QED 0.81
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CC3(CCCC3)CC2=O)c(Cl)c1
InChIKey: CRSGVGNUNMJTOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 384.87, ALogP 3.87, HBA 4, HBD 2, PSA 88.32, QED 0.84
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CC3(CCCCC3)CC2=O)c(Cl)c1
InChIKey: LJJDQIXCCNCEGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 398.89, ALogP 4.26, HBA 4, HBD 2, PSA 88.32, QED 0.81
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2C(=O)C3CCC2C3)c(Cl)c1
InChIKey: YFJMQCAHONJBTO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 356.81, ALogP 3.08, HBA 4, HBD 2, PSA 88.32, QED 0.88
Compound (SMILES): CCc1cnc(Oc2ccc(NC(=O)c3ncccc3N)cc2Cl)nc1
InChIKey: PPXUWNRZEJBIOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 369.81, ALogP 3.71, HBA 6, HBD 2, PSA 103.02, QED 0.71
Compound (SMILES): Cc1ncc(Oc2ccc(NC(=O)c3ncccc3N)cc2Cl)cn1
InChIKey: NPWXHVJMCNCZDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 355.79, ALogP 3.46, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ncccc1O
InChIKey: BQTFLGSTZRWVCK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.79, ALogP 3.49, HBA 5, HBD 2, PSA 99.6, QED 0.66
Compound (SMILES): CCc1cnc(Oc2ccc(NC(=O)c3ccncc3N)cc2Cl)nc1
InChIKey: KSPDJPOUSYZYOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.81, ALogP 3.71, HBA 6, HBD 2, PSA 103.02, QED 0.71
Compound (SMILES): CCc1cnc(Oc2ccc(NC(=O)c3nccnc3N)cc2Cl)nc1
InChIKey: CRWVFWHKXFJMOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 370.8, ALogP 3.11, HBA 7, HBD 2, PSA 115.91, QED 0.71
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cccnc23)cc1Cl
InChIKey: SBDWTBISUBYOMI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 262.68, ALogP 3.49, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Nc1cccnc1C(=O)Nc1cccc(Cl)c1
InChIKey: JPOAMVOESKRGJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 247.69, ALogP 2.57, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: PNROEQYQIZJINW-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 488.58, ALogP 4.12, HBA 6, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: PNROEQYQIZJINW-RUZDIDTESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.58, ALogP 4.12, HBA 6, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: ROTBWFGDDNEYCJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.59, ALogP 4.63, HBA 5, HBD 3, PSA 83.58, QED 0.26
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-XMMPIXPASA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: FNDYKBLJPFQMEN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 421.54, ALogP 4.49, HBA 5, HBD 3, PSA 70.95, QED 0.3
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: VAGMAHDJGBPZIB-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 492.57, ALogP 3.61, HBA 7, HBD 4, PSA 109.28, QED 0.23
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: VAGMAHDJGBPZIB-HSZRJFAPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.57, ALogP 3.61, HBA 7, HBD 4, PSA 109.28, QED 0.23
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: XFQRGEPJIICUBL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.57, ALogP 4.12, HBA 6, HBD 3, PSA 89.05, QED 0.27
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of coelenterazine 400a by BRET assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-OAHLLOKOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): COc1ccccc1OCCNCCc1ccc(O)c(O)c1
InChIKey: RNAXJKKVCJEZIO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.36, ALogP 2.32, HBA 5, HBD 3, PSA 70.95, QED 0.52
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-QGZVFWFLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): O=c1ccn(-c2ccnc(-c3ccccc3)n2)cc1O
InChIKey: DCYPJOHMDYMBFX-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged soluble COMT transfected in Escherichia coli BL21-Gold (DE3) using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 2054 nM (pChEMBL 5.690000057220459)
Descriptors: MW 265.27, ALogP 2, HBA 5, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): O=c1ccn(-c2nc(-c3ccccn3)cs2)cc1O
InChIKey: SETOWHMDBVRTNM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged soluble COMT transfected in Escherichia coli BL21-Gold (DE3) using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.3, ALogP 2.06, HBA 6, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): O=c1ccn(-c2ccnc(-c3ccccc3)c2)cc1O
InChIKey: KXAJMJGOUYGYIO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged soluble COMT transfected in Escherichia coli BL21-Gold (DE3) using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 2325 nM (pChEMBL 5.630000114440918)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=c1ccn(-c2cccc(-c3ccccc3)n2)cc1O
InChIKey: CLXASNPRYTUWKJ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged soluble COMT transfected in Escherichia coli BL21-Gold (DE3) using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 2584 nM (pChEMBL 5.590000152587891)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=c1ccn(-c2nccc(-c3ccccc3)c2F)cc1O
InChIKey: GQWSHXNJDYQBLO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged soluble COMT transfected in Escherichia coli BL21-Gold (DE3) using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 282.27, ALogP 2.74, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): O=c1ccn(-c2cc(-c3ccccc3)ccn2)cc1O
InChIKey: QWTHMOHMTPERDO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=c1ccn(-c2ncccc2-c2ccccc2)cc1O
InChIKey: KIGXDPHWDLSPPT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged soluble COMT transfected in Escherichia coli BL21-Gold (DE3) using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=c1ccn(-c2nccc3ccccc23)cc1O
InChIKey: BJNVFSFELJUUTA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged soluble COMT transfected in Escherichia coli BL21-Gold (DE3) using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 238.25, ALogP 2.09, HBA 4, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): Cc1cn2nc(-n3ccc(=O)c(O)c3)ccc2n1
InChIKey: KMEGPWBXUHODAZ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged soluble COMT transfected in Escherichia coli BL21-Gold (DE3) using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 242.24, ALogP 0.89, HBA 6, HBD 1, PSA 72.42, QED 0.69
Compound (SMILES): O=c1ccn(-c2cc(-c3ccccn3)ccn2)cc1O
InChIKey: XNTYTZUAWNZFBW-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 265.27, ALogP 2, HBA 5, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): O=c1ccn(-c2cc(-c3ccncc3)ccn2)cc1O
InChIKey: WVRJMFXIQHKRMD-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 265.27, ALogP 2, HBA 5, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): O=c1ccn(-c2cc(-c3cccnc3)ccn2)cc1O
InChIKey: IOUYXDNDTOSCLU-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 265.27, ALogP 2, HBA 5, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): CC(C)(C)c1nc(-c2ccnc(-n3ccc(=O)c(O)c3)c2)cs1
InChIKey: RVUOQRLYPUULTH-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 327.41, ALogP 3.36, HBA 6, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): O=c1ccn(-c2cc(-c3cnn(Cc4ccccc4)c3)ccn2)cc1O
InChIKey: ZGZVBPHOEZGAFJ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.37, ALogP 2.85, HBA 6, HBD 1, PSA 72.94, QED 0.62
Compound (SMILES): O=c1ccn(-c2cc(-c3ccc(Cl)c(Cl)c3)ccn2)cc1O
InChIKey: GWOKGPRSSNNVTF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 333.17, ALogP 3.91, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=c1ccn(-c2cc(-c3cccc(C(F)(F)F)n3)ccn2)cc1O
InChIKey: WWKARKUYQXYXAW-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 333.27, ALogP 3.02, HBA 5, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: JFUMZUDCYQISOE-ZSPCPPPXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells assessed as reduction in transformation of [3H]-E1S to E1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 471.62, ALogP 4.11, HBA 5, HBD 2, PSA 98.85, QED 0.68
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1
InChIKey: SNJWHSAEBOTZMZ-ZXISEYDESA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using E1S as substrate
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 527.73, ALogP 5.4, HBA 5, HBD 2, PSA 98.85, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: FOJOXQUZTVLNDF-CDIQSSHESA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 506.61, ALogP 7.91, HBA 2, HBD 2, PSA 40.46, QED 0.38
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: QRKAJBMQQQHJPK-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Reversible inhibition of human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by fluorimetric assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.19
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: KCONDDZHSCVPCU-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Reversible inhibition of human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by fluorimetric assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.33
Compound (SMILES): C=CCS(=O)(=O)C(F)(F)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BQKBOBRJZKKALE-BNDYYXHWSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Reversible inhibition of estrone sulfatase (unknown origin) using 4-methylumbelliferyl sulfate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 408.51, ALogP 4.76, HBA 3, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): CCCCCCC(O)(CCCCc1ccc(OS(N)(=O)=O)cc1)Cc1ccc(C(C)(C)C)cc1
InChIKey: UQTOUWADPLKFKF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental estrone sulfatase expressed in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.72, ALogP 6.22, HBA 4, HBD 2, PSA 89.62, QED 0.31
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)oc1C
InChIKey: GGUKCWIKTZNCOC-YFAUVBGMSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 563.38, ALogP -0.35, HBA 10, HBD 5, PSA 184.63, QED 0.28
Compound (SMILES): Cc1oc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)cc1C(=O)O
InChIKey: GEVMYBPXLUPCSS-VGFLMNAYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.35, ALogP -0.44, HBA 9, HBD 6, PSA 195.63, QED 0.26
Compound (SMILES): COc1cc(C(=O)N[C@H]2C(O)O[C@H](CNS(=O)(=O)c3cccc(Cl)c3Cl)[C@@H](O)[C@@H]2O)cc(-c2ccc(C#N)cc2)c1
InChIKey: HBGMCCARHCLDCH-AREUJWMLSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 622.48, ALogP 2.06, HBA 9, HBD 5, PSA 178.21, QED 0.25
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)s1
InChIKey: CVQFRAYLNRYJHG-HBVMVRLTSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.82, ALogP 1.22, HBA 8, HBD 5, PSA 145.19, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N[C@H]2C(O)O[C@H](CNS(=O)(=O)c3cccc(Cl)c3Cl)[C@@H](O)[C@@H]2O)c1
InChIKey: OLXVEYIVRFXMOJ-BCSBAJJNSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 572.4, ALogP -0.03, HBA 10, HBD 5, PSA 205.4, QED 0.21
Compound (SMILES): O=S(=O)(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: UPUUSXGZDJAZHZ-ZAYLURJQSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 603.5, ALogP 1.72, HBA 8, HBD 5, PSA 162.26, QED 0.26
Compound (SMILES): O=S(=O)(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: CMHAMQNLCYBPRB-ZAYLURJQSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 637.95, ALogP 2.38, HBA 8, HBD 5, PSA 162.26, QED 0.25
Compound (SMILES): O=S(=O)(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cl)c1
InChIKey: CEOOHSGXBNPEFD-BCSBAJJNSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 596.29, ALogP 1.36, HBA 8, HBD 5, PSA 162.26, QED 0.32
Compound (SMILES): O=S(=O)(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)s1
InChIKey: JSGQKFVOQQZRFN-DPLLHVDMSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 567.88, ALogP 0.77, HBA 9, HBD 5, PSA 162.26, QED 0.33
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: DQAMYCOSCKYKTB-VIFPVBQESA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) expressed in human Jurkat Clone K22 29Q_H23 cells assessed as IL2 production preincubated for 30 mins followed by PMA stimulation for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 481.83, ALogP 3.73, HBA 9, HBD 2, PSA 124.15, QED 0.44
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2cncc(C(F)(F)F)c2)cnc2cc(C)nn12
InChIKey: JOGWVUWPXPMYRQ-JTQLQIEISA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) expressed in human Jurkat Clone K22 29Q_H23 cells assessed as IL2 production preincubated for 30 mins followed by PMA stimulation for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 394.36, ALogP 3.8, HBA 6, HBD 2, PSA 93.44, QED 0.7
Compound (SMILES): CC(C)c1c(NC(=O)Nc2cnc(N3CCCS3(=O)=O)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: DLBQBILEQBRONY-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 517.92, ALogP 4.1, HBA 7, HBD 2, PSA 121.59, QED 0.54
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(C(F)(F)F)c1)Nc1cnc2cc(Cl)nn2c1C1CCCO1
InChIKey: JPJNJCRHXRRUBG-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.117 nM (pChEMBL 9.930000305175781)
Descriptors: MW 493.84, ALogP 3.87, HBA 9, HBD 2, PSA 124.15, QED 0.44
Compound (SMILES): COCC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)C1CC1
InChIKey: ZBPMJTCUOXGGGP-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 488.34, ALogP 3.8, HBA 9, HBD 2, PSA 124.15, QED 0.41
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(-n3cc(CN)cn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: OZELESYVBXOCIX-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 459.34, ALogP 4.45, HBA 7, HBD 3, PSA 115.16, QED 0.41
Compound (SMILES): CC(C)n1cc(C(=O)C2CCN(C(=O)CCCc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1
InChIKey: LMUIMYHRSNNJLB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2 (873 to 1166 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 438.53, ALogP 2.48, HBA 7, HBD 1, PSA 105.88, QED 0.57
Compound (SMILES): Cc1ccc2c(=O)[nH]c(CCCC(=O)N3CCC(Oc4ccc(C#N)cc4)CC3)nn12
InChIKey: CEKWANGMSIIGAG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2 (873 to 1166 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 419.49, ALogP 2.6, HBA 6, HBD 1, PSA 103.49, QED 0.66
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(C)scc4c(=O)[nH]3)CC2)cc1C
InChIKey: PPFZSMPPXPFDAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2 (873 to 1166 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 467.59, ALogP 4.05, HBA 6, HBD 1, PSA 92.36, QED 0.53
Compound (SMILES): O[C@@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: GDNSSRQMBNDMMX-GOTSBHOMSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 612.46, ALogP 7.31, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(N=[N+]=[N-])c4s3)CC2)O1
InChIKey: BXOYTROLGQRAES-VIFPVBQESA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of recombinant Mycobacterium tuberculosis H37Rv DprE1 using FPR as substrate assessed as residual enzymatic activity preincubated for 10 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 427.41, ALogP 4.35, HBA 7, HBD 0, PSA 100.42, QED 0.4
Compound (SMILES): COc1ccc([C@@H]2C[C@@H](c3cccc(-c4cncnc4)c3)N=C(N)S2)cc1OC
InChIKey: PWMVRXRKSCIKJR-RXVVDRJESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.51, ALogP 4.39, HBA 7, HBD 1, PSA 82.62, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2C[C@@H](c3cc(-c4cncnc4)c(F)cc3F)N=C(N)S2)cc1OC
InChIKey: FUYTUUXGSUBQML-RXVVDRJESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.49, ALogP 4.67, HBA 7, HBD 1, PSA 82.62, QED 0.62
Compound (SMILES): Cc1noc(C)c1[C@]1(C)C[C@@H](c2cc(-c3cncnc3)c(F)cc2F)N=C(N)S1
InChIKey: CKWDCGLBDXCILZ-PXNSSMCTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.47, ALogP 4.43, HBA 7, HBD 1, PSA 90.19, QED 0.68
Compound (SMILES): Cc1oncc1[C@]1(C)C[C@@H](c2cc(-c3cncnc3)c(F)cc2F)N=C(N)S1
InChIKey: FEBKATWSJYJAHE-HKUYNNGSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.44, ALogP 4.13, HBA 7, HBD 1, PSA 90.19, QED 0.71
Compound (SMILES): Cc1c(F)cnc2[nH]c(=O)c(=O)[nH]c12
InChIKey: PGCLUISHINNHMT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 195.15, ALogP 0.06, HBA 3, HBD 2, PSA 78.61, QED 0.58
Compound (SMILES): O=c1[nH]c2ncc(Cl)c(Cl)c2[nH]c1=O
InChIKey: UOUKUQNWCKDDJN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 232.03, ALogP 0.92, HBA 3, HBD 2, PSA 78.61, QED 0.66
Compound (SMILES): O=c1[nH]c2ncc(Br)c(Cl)c2[nH]c1=O
InChIKey: QFPDULQPHLBNMM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 276.48, ALogP 1.03, HBA 3, HBD 2, PSA 78.61, QED 0.71
Compound (SMILES): O=c1[nH]c2ncc(Cl)c(Br)c2[nH]c1=O
InChIKey: WXVOPPXUDKVAEI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 276.48, ALogP 1.03, HBA 3, HBD 2, PSA 78.61, QED 0.71
Compound (SMILES): O=c1[nH]c2ncc(Br)c(Br)c2[nH]c1=O
InChIKey: IDSCNJOSAYJTTO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 320.93, ALogP 1.14, HBA 3, HBD 2, PSA 78.61, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: BNGQCSKRVCUEIT-AQLQTECXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 263.49 nM (pChEMBL 6.579999923706055)
Descriptors: MW 586.63, ALogP 5, HBA 10, HBD 2, PSA 145.47, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: DZBVDRPPHDRLKJ-VKVKMMGJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 349.63 nM (pChEMBL 6.460000038146973)
Descriptors: MW 621.08, ALogP 5.66, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: FVOXTVYJOXVETI-VKVKMMGJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 1454.72 nM (pChEMBL 5.840000152587891)
Descriptors: MW 665.53, ALogP 5.76, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: ZVZLLNBVDWFKII-AQLQTECXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 29.69 nM (pChEMBL 7.53000020980835)
Descriptors: MW 603.09, ALogP 5.52, HBA 10, HBD 2, PSA 145.47, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: SHVVVMSMELBKDU-VKVKMMGJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 2001.23 nM (pChEMBL 5.699999809265137)
Descriptors: MW 637.53, ALogP 6.17, HBA 10, HBD 2, PSA 145.47, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: BPPBVRCZMIACBJ-VKVKMMGJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 3227.77 nM (pChEMBL 5.489999771118164)
Descriptors: MW 681.98, ALogP 6.28, HBA 10, HBD 2, PSA 145.47, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: XSNHMAOMNGCPPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 292.28 nM (pChEMBL 6.53000020980835)
Descriptors: MW 399.45, ALogP 3.31, HBA 7, HBD 2, PSA 115.29, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: DPSXTIYXJVKNSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 1896.08 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.9, ALogP 3.96, HBA 7, HBD 2, PSA 115.29, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: YVFKTUBHVQZJOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 247.23 nM (pChEMBL 6.610000133514404)
Descriptors: MW 478.35, ALogP 4.07, HBA 7, HBD 2, PSA 115.29, QED 0.43
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2ccccc2oc1=O
InChIKey: OWEHSUAYDKGZPO-YBFXNURJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 220.13 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.39, ALogP 2.28, HBA 6, HBD 2, PSA 114.76, QED 0.42