lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BLBOXLJWZSVTKK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.51, ALogP 1.73, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: PBBCJGRZQLBCCD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.41, ALogP 1.79, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: UKXCJUUDEWXLRU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 344.44, ALogP 2.14, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CC2(COC2)C1
InChIKey: IEDIEOFBWTXBBC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.48, ALogP 1.91, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): O=C(NCCc1ccncc1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: SHNFSQVBYMQAPJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.52, ALogP 2.8, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: QTXMWXSORYCFRR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 356.45, ALogP 2.56, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): O=C(O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KTQWWYGLWQVHDM-AWEZNQCLSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.38, ALogP 2.33, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KTQWWYGLWQVHDM-CQSZACIVSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.38, ALogP 2.33, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: PSGCTJNLVUTDIM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 305.36, ALogP 1.94, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)c1ccn(S(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: FPDIRYSVRRMUAV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.31, ALogP 1.97, HBA 5, HBD 1, PSA 89.26, QED 0.8
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(-c4nn[nH]n4)cc3C2)c1
InChIKey: PMSHYANKBLXDSH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.41, ALogP 1.31, HBA 6, HBD 2, PSA 129.14, QED 0.69
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)c1
InChIKey: VXGHADCNFOVNGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.36, ALogP 2.04, HBA 5, HBD 1, PSA 117.82, QED 0.66
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1
InChIKey: JYRURBCJYCFKJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 335.36, ALogP 2.27, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1
InChIKey: HXGFQMHALOPCDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.81, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(Br)cc3C2)c1
InChIKey: PUPFYPLSLWKGNP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.26, ALogP 2.89, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(I)cc3C2)c1
InChIKey: XTWKXCBGPGMXJG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.26, ALogP 2.74, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: ZCKJLTOWUDOHDJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 342.38, ALogP 2, HBA 4, HBD 1, PSA 98.47, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: WJBDINKBVXNGQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.39, ALogP 2.14, HBA 4, HBD 1, PSA 83.91, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cccc(Cl)c3C2)c1
InChIKey: OTFBILORZXOOKD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 351.81, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: SVZVMJLYVBNRKX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.42, ALogP 2.15, HBA 5, HBD 1, PSA 93.14, QED 0.86
Compound (SMILES): O=C(O)c1cncc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: HSAPYTJKJWNNEI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 1.53, HBA 4, HBD 1, PSA 87.57, QED 0.93
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2ccccc2F)c1
InChIKey: SRPRQWZSYQCUJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.35, ALogP 2.04, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2cccc(Cl)c2)c1
InChIKey: PLXFUYNMQRTZGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.8, ALogP 2.56, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2ccc(Cl)cc2)c1
InChIKey: GBNDJLDKNNEDQM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.8, ALogP 2.56, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): COc1cccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: LWAKDGJIPHDSSN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.38, ALogP 1.91, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIKey: MGQWOBOTHZAJFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.38, ALogP 1.91, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2cccc(Oc3ccccc3)c2)c1
InChIKey: KZOAULYPEKBDBF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.45, ALogP 3.7, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): Cc1cccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: NXBYGTGYLDWXGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.38, ALogP 2.21, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): Cc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIKey: KLTJANHLSXYJDD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.38, ALogP 2.21, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: QWYQADXOPOXONA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.37, ALogP 2.53, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc3ccccc3c2)c1
InChIKey: ZDSZVSCWEYMPFX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): O=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: GVJMLPMDLUIKOZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 380.22, ALogP 3.34, HBA 4, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): CC1c2ccccc2CCN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: CKYDHLILOOYRDF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 331.39, ALogP 2.69, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): CC1Cc2ccccc2CN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: YCPLKHBZPBTFQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 331.39, ALogP 2.52, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): Nc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: HYDXTZXGTGSLPV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 332.38, ALogP 1.71, HBA 4, HBD 2, PSA 100.7, QED 0.83
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(cccc3[N+](=O)[O-])C2)c1
InChIKey: IOTOOJICGWWGKH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 362.36, ALogP 2.04, HBA 5, HBD 1, PSA 117.82, QED 0.66
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(Cl)cccc3C2)c1
InChIKey: IKXGOFABXDUNCY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.81, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(Br)cccc3C2)c1
InChIKey: GHUHBNQRTOWWLV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.26, ALogP 2.89, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(I)cccc3C2)c1
InChIKey: OEKBWMJPWMLWLJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.26, ALogP 2.74, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1
InChIKey: RXLZVQRNJUENPZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 333.37, ALogP 1.84, HBA 4, HBD 2, PSA 94.91, QED 0.89
Compound (SMILES): COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: ORSYJEKDECAYQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.39, ALogP 2.14, HBA 4, HBD 1, PSA 83.91, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: XGMKWMWAALBPET-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 331.39, ALogP 2.44, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc([N+](=O)[O-])ccc3C2)c1
InChIKey: NTTNACNLPVGXMR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.36, ALogP 2.04, HBA 5, HBD 1, PSA 117.82, QED 0.66
Compound (SMILES): N#Cc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: GJAJUPMKLWMKNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 342.38, ALogP 2, HBA 4, HBD 1, PSA 98.47, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)c1
InChIKey: JCJYYFVNWSPXEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.81, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(Br)ccc3C2)c1
InChIKey: VLSLBKYXQMFSIT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 396.26, ALogP 2.89, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(I)ccc3C2)c1
InChIKey: VVGCNTZPXJTVSF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 443.26, ALogP 2.74, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(O)ccc3C2)c1
InChIKey: FNXKARXXKSABIW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.37, ALogP 1.84, HBA 4, HBD 2, PSA 94.91, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: QXYNHFCAMSCLRI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.39, ALogP 2.14, HBA 4, HBD 1, PSA 83.91, QED 0.92
Compound (SMILES): CC1(C)CN(c2ccc(S(C)(=O)=O)cc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: VMWCTYONHSDNMV-NHCUHLMSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 486.64, ALogP 2.5, HBA 6, HBD 1, PSA 110.58, QED 0.68
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: QCKRRHRHLONWIP-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 637.74, ALogP 1.72, HBA 9, HBD 2, PSA 155.41, QED 0.33
Compound (SMILES): Cc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIKey: HXWBAPBYAWNJPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Activity test of serotonin 5-HT6 receptor antagonists of the general formulas 1, 2 in the setting of competitive binding to serotonin 5-HT6 receptors.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.42, ALogP 1.86, HBA 6, HBD 0, PSA 67.57, QED 0.71
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIKey: SLKVTBZWWJECHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in HeLa cells after 120 mins
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 374.49, ALogP 2.27, HBA 7, HBD 0, PSA 67.57, QED 0.66
Compound (SMILES): CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIKey: OSHBEPOEBKFEEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5HT2B receptor expressed in HEK293 cells assessed as inhibition of alphamethyl5HT-induced intracellular calcium mobilization by Fluo4-based staining method
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 357.44, ALogP 1.59, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIKey: GLGRPQPRAVVCRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: The screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out b the method of radioligand binding.
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 371.47, ALogP 1.9, HBA 7, HBD 1, PSA 79.6, QED 0.76
Compound (SMILES): CSc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIKey: XYJSJXVLOQQHSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in HeLa cells after 120 mins
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.49, ALogP 2.27, HBA 7, HBD 0, PSA 67.57, QED 0.66
Compound (SMILES): CSc1nn2cc3c(nc2c1S(=O)(=O)c1ccc(F)cc1)CCN(C)C3
InChIKey: BFYREPOKALKNEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Activity test of serotonin 5-HT6 receptor antagonists of the general formulas 1, 2 in the setting of competitive binding to serotonin 5-HT6 receptors.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.48, ALogP 2.41, HBA 7, HBD 0, PSA 67.57, QED 0.5
Compound (SMILES): CNc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIKey: CHVVPMVMKPMDFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HE293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 357.44, ALogP 1.59, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): CNc1nn2c(C)c3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIKey: SEVXABCKYJPXBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: The screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out b the method of radioligand binding.
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 371.47, ALogP 1.9, HBA 7, HBD 1, PSA 79.6, QED 0.76
Compound (SMILES): CNc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: UTVAWPABNJHKFI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 333.39, ALogP 2.6, HBA 5, HBD 2, PSA 77.12, QED 0.6
Compound (SMILES): CNCCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: OCXISFCAUYVRDO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 333.39, ALogP 2.4, HBA 5, HBD 2, PSA 77.12, QED 0.44
Compound (SMILES): NCCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: AEJWFHDNVYSNLA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 319.36, ALogP 2.14, HBA 5, HBD 2, PSA 91.11, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: OAMSLKFEKYILAD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 361.4, ALogP 2.52, HBA 5, HBD 2, PSA 94.19, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: OLWOCZFUTMSJAT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 331.39, ALogP 2.44, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): C#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: DTKGFUCTXXESLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.39, ALogP 2.11, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(C#Cc4ccc(OC(F)(F)F)cc4)cc3C2)c1
InChIKey: XFRVQUZYEUJSHG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 4.43, HBA 4, HBD 1, PSA 83.91, QED 0.54
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CC=CCC2)c1
InChIKey: ZHBUIKFYTRKKGK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.31, ALogP 1.34, HBA 3, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
InChIKey: KOKBEXZEABMYFP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 323.4, ALogP 2.19, HBA 4, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: VLBSLQVQWAJURT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 303.34, ALogP 2.14, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ccnc2n1
InChIKey: YLMPCKDYBHCDDQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 292.26, ALogP 3.8, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): Cc1nc(Nc2ccc3ccccc3c2)c2nc[nH]c2n1
InChIKey: FTOLTNPJCBKINU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 275.31, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)n2nccc2n1
InChIKey: JZZRQHVMJRITOM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.33, ALogP 3.93, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)n2ccnc2n1
InChIKey: FCWAOKOURZOFEA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 274.33, ALogP 3.93, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)n2ncnc2n1
InChIKey: LYQIPPIKBDJCIV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.26, ALogP 2.7, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)n2ncnc2n1
InChIKey: JGLAMWXHFKKHKQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 1.69, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): Cc1oc(C(N)=O)cc1COc1ccccc1C(N)=O
InChIKey: LHNKAKMIKQLNCA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 274.28, ALogP 1.36, HBA 4, HBD 2, PSA 108.55, QED 0.86
Compound (SMILES): NC(=O)c1ccccc1/N=C/c1cccc(O)c1O
InChIKey: BEOFBWOWYHFKQH-LZYBPNLTSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 256.26, ALogP 1.95, HBA 4, HBD 3, PSA 95.91, QED 0.58
Compound (SMILES): Cc1ccn(Cc2cc(C(=O)O)c3ccccc3n2)n1
InChIKey: IVPLAALQJVNYEU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.29, ALogP 2.49, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): O=C(O)c1cc(-c2cccc(O)c2)nc2ccccc12
InChIKey: VECNLFVATDBRIW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 121000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 265.27, ALogP 3.31, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): O=C(O)COc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: ZLWOHWRZIZVLTP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 270.24, ALogP 2.41, HBA 4, HBD 1, PSA 76.74, QED 0.58
Compound (SMILES): O=C(O)CNC=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: IYVQEMNZLUBXEK-WQLSENKSSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 273.29, ALogP 1.26, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=C(CC1SC(=O)NC1=O)Nc1ccccc1O
InChIKey: QIQMFRHXYDLILE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Competitive inhibition of human recombinant AKR1C2 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis
Measurement: Ki = 102800 nM (pChEMBL 3.990000009536743)
Descriptors: MW 266.28, ALogP 1.07, HBA 5, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: FLUYZJFNZSOIKH-AHWVRZQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 681.75, ALogP 1.17, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(C)(C)C(=O)OCC)c3ccc(C)cc3n2)CC1
InChIKey: PHDMSNZRDFPYNQ-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of P2Y12R (unknown origin) by HTS assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 586.64, ALogP 2.53, HBA 9, HBD 2, PSA 164.67, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)n(-c3ccccc3)n2)CC1
InChIKey: HPSHQEAEJMOGDO-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 599.64, ALogP 2, HBA 10, HBD 2, PSA 169.6, QED 0.34
Compound (SMILES): O=C(CCC(=O)NC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc21)NCc1cn(CCOCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)nn1
InChIKey: BHGIBKQRMXLQED-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1206.35
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc43)nn2)c2cc(S(=O)(=O)O)ccc21
InChIKey: JLDUHYJPNRGFMT-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1309.58
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc43)nn2)c2cc(S(=O)(=O)O)ccc21
InChIKey: HCEMXUHTAYODLO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1441.74
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc43)nn2)c2cc(S(=O)(=O)O)ccc21
InChIKey: ZFFXISNLLVHKAH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to SNAP-tagged vasopressin V2 receptor expressed in HEK293 cells after 1 hr by TR-FRET assay
Measurement: Kd = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1573.9
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6C)cc5)c5ccccc54)nn3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: HZIQPNCFUHPXEI-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1295.55
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CNC(=O)CCC(=O)NC5CCCN(C(=O)c6ccc(NC(=O)c7ccccc7C)cc6)c6ccccc65)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: LPWMDCCFNBHCFI-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1295.55
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc54)nn3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: QTEFJXCUKLUHBA-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1357.62
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CNC(=O)CCC(=O)NC5CCCN(C(=O)c6ccc(NC(=O)c7ccccc7-c7ccccc7)cc6)c6ccccc65)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: IANFMKSURFPROC-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1357.62
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(=O)O)CC4)cc32)CC1
InChIKey: DKYIPGKHWHDGRR-WZJNIGMMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.67, ALogP 4.4, HBA 5, HBD 3, PSA 119.79, QED 0.39
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(N)=O)CC4)cc32)CC1
InChIKey: JEOWLAWZNDXECM-GUOBSTCESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 562.69, ALogP 3.8, HBA 5, HBD 3, PSA 125.58, QED 0.41