lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CCl)n2CC(O)COc1ccc(Cl)cc1
InChIKey: CSJVGNMAPADZDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.35, ALogP 1.21, HBA 9, HBD 3, PSA 122.37, QED 0.31
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(C(=O)Nc2cccc(O)c2)cc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: VFAQKDDHYFTLMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 493.48, ALogP 4.4, HBA 6, HBD 4, PSA 136.04, QED 0.3
Compound (SMILES): CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: QQYHKXNYXPDNPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.53, ALogP 3.94, HBA 7, HBD 2, PSA 106.22, QED 0.39
Compound (SMILES): O=C(CSc1nc(SCC(=O)NCc2ccco2)nc(SCC(=O)NCc2ccco2)n1)NCc1ccco1
InChIKey: VVPTXZBEGQXJSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 588.69, ALogP 2.88, HBA 12, HBD 3, PSA 165.39, QED 0.17
Compound (SMILES): CCCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: RSUCDFUCSJLPOX-QGMBQPNBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.26, ALogP 1.75, HBA 8, HBD 3, PSA 117.3, QED 0.43
Compound (SMILES): CCc1nc2sc3c(c2c2nnc(SCC(=O)NNC(=O)c4ccc(OC)cc4)n12)CCCC3
InChIKey: GMOYQQXMIVGNQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.62, ALogP 3.34, HBA 9, HBD 2, PSA 110.51, QED 0.31
Compound (SMILES): CCc1cccc2c(SCC(=O)NNC(=O)c3ccccc3[N+](=O)[O-])nc(-c3ccc(F)cc3)nc12
InChIKey: HCFWIVLDHOZMMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.53, ALogP 4.46, HBA 7, HBD 2, PSA 127.12, QED 0.16
Compound (SMILES): Cc1ccc(O)c(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)c1
InChIKey: XXIMIPMEJJQSBH-SSDVNMTOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP 1.93, HBA 8, HBD 3, PSA 117.3, QED 0.35
Compound (SMILES): CC(C)CN1C(N/N=C/c2cc(Br)ccc2O)=NC2C1C(=O)NC(=O)N2C
InChIKey: PJRXMCDOEVDSPB-FBCYGCLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 437.3, ALogP 1.28, HBA 7, HBD 3, PSA 109.63, QED 0.49
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccccc3F)o2)ccc1Cl
InChIKey: XXNPEDWWYRIJFR-KIBLKLHPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 493.84, ALogP 4.95, HBA 10, HBD 3, PSA 151.56, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: OZTGEJJJJHPYJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 404.38, ALogP 3.59, HBA 4, HBD 4, PSA 132.8, QED 0.5
Compound (SMILES): CCc1cc(=O)c2cc(O)ccc2o1
InChIKey: OHRPGTWRYGJEOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.2, ALogP 2.06, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O
InChIKey: DUJIEIHIIADYPR-ZVHZXABRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 472.47, ALogP 4.43, HBA 11, HBD 4, PSA 159.72, QED 0.16
Compound (SMILES): CCCc1cc(=O)c2cc(O)ccc2o1
InChIKey: FFTPFWQJOJCEGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.45, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cc(Br)cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O
InChIKey: JAPYMGQWRGPDTN-ZMOGYAJESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 521.34, ALogP 5.18, HBA 10, HBD 4, PSA 150.49, QED 0.14
Compound (SMILES): CC(C)c1cc(=O)c2cc(O)ccc2o1
InChIKey: WTFJKXCPGPSBGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.62, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIKey: WRITVWKTAHBLTD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.45, ALogP 3.45, HBA 5, HBD 3, PSA 121.8, QED 0.53
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(Br)cc3)n2)cc1
InChIKey: ONMWIDFBCDHZIL-DHRITJCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 494.35, ALogP 5.04, HBA 9, HBD 3, PSA 109.49, QED 0.22
Compound (SMILES): Nc1ccc(C(=O)CC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIKey: VCAYPUIFXQPXKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 342.31, ALogP 1.88, HBA 5, HBD 4, PSA 146.79, QED 0.36
Compound (SMILES): CC(C)Cc1cc(=O)c2cc(O)ccc2o1
InChIKey: LIJIHEYNFRUWEM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.7, HBA 3, HBD 1, PSA 50.44, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3ccc4ccccc4n3)c3ccccc32)cc1
InChIKey: ZYOOETOIEXEEDN-JVCXMKTPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 463.5, ALogP 3.66, HBA 5, HBD 2, PSA 103.76, QED 0.44
Compound (SMILES): CNc1nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)nc(Nc2ccccc2)n1
InChIKey: SSLVWYICUWBRDT-ZMOGYAJESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 460.45, ALogP 4.28, HBA 11, HBD 3, PSA 152.63, QED 0.19
Compound (SMILES): CCCCCc1cc(=O)c2cc(O)ccc2o1
InChIKey: PXRUPLWEDFSNNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 3.23, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CCCc1cc(=O)c2ccc(O)cc2o1
InChIKey: KILWUYVTGXMRNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.45, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(C)c1cc(=O)c2ccc(O)cc2o1
InChIKey: LADNFLGBRREJSK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.62, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CC(C)Cc1cc(=O)c2ccc(O)cc2o1
InChIKey: NKRSGSWIAQOUDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.7, HBA 3, HBD 1, PSA 50.44, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(=O)c2ccc(O)cc2o1
InChIKey: OSSKUNVMYAVZDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.8, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCCCCc1cc(=O)c2ccc(O)cc2o1
InChIKey: FTZZUMJIGQCONH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 3.23, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc3c(cc2o1)OCO3
InChIKey: NCDQRBCIFMHDJR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP 2.82, HBA 4, HBD 0, PSA 48.67, QED 0.72
Compound (SMILES): CC(C)Cc1cc(=O)c2cc3c(cc2o1)OCO3
InChIKey: OINXYIUQDPNNSU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP 2.72, HBA 4, HBD 0, PSA 48.67, QED 0.82
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc3c(cc12)OCO3
InChIKey: ISYZEFNJKQNQMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.25, ALogP 3.19, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: ZQWUTROGYWCKJU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.25, ALogP 2.5, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CCc1oc2ccccc2c(=O)c1O
InChIKey: WSRQPWVZPAULML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.2, ALogP 2.06, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): CCCc1oc2ccccc2c(=O)c1O
InChIKey: LOMWKJXWDWWKNE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.45, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(C)c1oc2ccccc2c(=O)c1O
InChIKey: KPSBZQIKIRVVTK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.62, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CC(C)Cc1oc2ccccc2c(=O)c1O
InChIKey: OGUCWRGVKQHIHJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.7, HBA 3, HBD 1, PSA 50.44, QED 0.84
Compound (SMILES): CC(C)(C)c1oc2ccccc2c(=O)c1O
InChIKey: RMDZJHRFMZJMQZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.8, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCCCCc1oc2ccccc2c(=O)c1O
InChIKey: QBUBFCMBETVQHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 3.23, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): COc1ccc(-c2coc3cc(O)c(O)cc3c2=O)cc1
InChIKey: GCWOYVFHJDNKIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): CCCOc1ccc(/C=N/NC2=NC(c3ccccc3O)CC(c3ccccc3)=N2)c(O)c1
InChIKey: JEBPYATXZHABCX-WPWMEQJKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 442.52, ALogP 4.8, HBA 7, HBD 3, PSA 98.8, QED 0.36
Compound (SMILES): O=c1c(-c2ccc([N+](=O)[O-])c(O)c2)coc2cc(O)c(O)cc12
InChIKey: GPRLGQDTCWBGKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.24, ALogP 2.49, HBA 7, HBD 3, PSA 134.04, QED 0.38
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)c(O)cc12
InChIKey: NHPSEEFMOLEZQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.25, ALogP 2.6, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): COc1ccc(C2COc3cc(O)c(O)cc3C2=O)cc1
InChIKey: PZSNGTWDLWGBMP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.28, ALogP 2.47, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C1c2cc(O)c(O)cc2OCC1c1ccc(O)cc1
InChIKey: ZAIJTQZQMCNJHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 272.26, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): Cc1cccc(C2COc3cc(O)c(O)cc3C2=O)c1
InChIKey: BLCHGDNHQAWIPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): COc1ccc(C2COc3cc(O)c(O)cc3C2)cc1
InChIKey: HEMAEFVLALEJDS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 272.3, ALogP 2.83, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): Oc1cc2c(cc1O)OCC(c1ccc3c(c1)OCO3)C2
InChIKey: DJLSRLIZCRXUKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 2, PSA 68.15, QED 0.79
Compound (SMILES): Cc1cccc(C2COc3cc(O)c(O)cc3C2)c1
InChIKey: FIBYBKYAFBKXSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.3, ALogP 3.12, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChIKey: ORDAZKGHSNRHTD-UXHICEINSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.42, ALogP 4.01, HBA 6, HBD 0, PSA 63.22, QED 0.77
Compound (SMILES): Cc1ccc(-c2coc3c(O)c(O)ccc3c2=O)cc1
InChIKey: OANWEBOHKLZIJJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O
InChIKey: ZZAJQOPSWWVMBI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1c(-c2ccccc2)coc2c(O)c(O)ccc12
InChIKey: HNPAPWSBQJTTPD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)coc2c(O)c(O)ccc12
InChIKey: OXYPFUPOFGTDMR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)coc2c(O)c(O)ccc12
InChIKey: KGASEMKSFXQPPD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): COc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
InChIKey: ZMFBGWWGXBNJAC-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIKey: KIMDVVKVNNSHGZ-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.36, ALogP 4.09, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC1(C)C=Cc2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)O1
InChIKey: RQAMSFTXEFSBPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 336.34, ALogP 4.06, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): Cc1cccc(-c2coc3c(O)c(O)ccc3c2=O)c1
InChIKey: LMOHOVNLHFEKAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=c1c(-c2cccc(C(F)(F)F)c2)coc2c(O)c(O)ccc12
InChIKey: VKTSPNMYQKLXBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.24, ALogP 3.89, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): COc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIKey: NSRJSISNDPOJOP-BBRMVZONSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of purified human erythrocyte 20S proteasome assessed as decrease in AMC hydrolysis using Suc-LLVY-AMC as substrate preincubated for 10 mins and measured by fluorescence based method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.28, ALogP 3.01, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): COc1ccc(C2COc3c(ccc(O)c3O)C2)cc1
InChIKey: DMKTUGNUTHQWNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 272.3, ALogP 2.83, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): COc1ccc(C2COc3c(ccc(O)c3O)C2)cc1OC
InChIKey: WGXHTRSZNNBRAN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 2.83, HBA 5, HBD 2, PSA 68.15, QED 0.85
Compound (SMILES): Cc1ccc(C2COc3c(ccc(O)c3O)C2)cc1
InChIKey: HTBKUQNSWOMLNH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 256.3, ALogP 3.12, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): O=C(O)Cc1c(Cl)cccc1Cl
InChIKey: SFAILOOQFZNOAU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 205.04, ALogP 2.62, HBA 1, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=C(O)Cc1ccccc1O
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMK2alpha in rat cerebrocortical membranes
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=c1ccc(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)n[nH]1
InChIKey: WGSUFIBFKNDTGJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.73, ALogP 1.74, HBA 4, HBD 2, PSA 95.68, QED 0.75
Compound (SMILES): COc1ccc2oc(S(=O)(=O)c3ccc(=O)[nH]n3)cc2c1
InChIKey: BRGJYGOQKYCMGP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 306.3, ALogP 1.36, HBA 6, HBD 1, PSA 102.26, QED 0.78
Compound (SMILES): O=C(O)COc1ccccc1C(=O)NCc1ccc(Br)cc1F
InChIKey: ZOVORMKZRSIBOR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 382.19, ALogP 2.98, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=c1ccc(S(=O)(=O)c2cc3ccccc3o2)n[nH]1
InChIKey: RBZSSTPBYFHRSR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 276.27, ALogP 1.35, HBA 5, HBD 1, PSA 93.03, QED 0.76
Compound (SMILES): Cc1ccccc1CC(=O)Nc1cc(C)c(S(=O)(=O)NCC(=O)O)c(C)c1
InChIKey: CJKKMQCZOLCXAM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 390.46, ALogP 2.16, HBA 4, HBD 3, PSA 112.57, QED 0.67
Compound (SMILES): O=c1ccc(S(=O)(=O)c2cc3cc(Cl)cc(Cl)c3o2)n[nH]1
InChIKey: OLKIXQGJDUXXTC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 345.16, ALogP 2.66, HBA 5, HBD 1, PSA 93.03, QED 0.77
Compound (SMILES): O=C(O)COc1cc(Cl)ccc1C(=O)NCc1nc2cc(C(F)(F)F)ccc2s1
InChIKey: KAKGITVNDMUJNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 444.82, ALogP 4.36, HBA 5, HBD 2, PSA 88.52, QED 0.59
Compound (SMILES): O=C(O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
InChIKey: JCZUIWYXULSXSW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.24, ALogP 3.66, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): O=C(O)COc1cc(F)ccc1C(=O)NCc1nc2cc(C(F)(F)F)ccc2s1
InChIKey: DPDOABOONBUWMC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.36, ALogP 3.85, HBA 5, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): O=c1ccc(S(=O)(=O)c2cc3cc(Cl)ccc3o2)n[nH]1
InChIKey: ZDIDXSOYTUCPQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.72, ALogP 2, HBA 5, HBD 1, PSA 93.03, QED 0.78
Compound (SMILES): O=C(O)COc1cc(F)ccc1C(=O)NCc1nc2c(F)c(F)cc(F)c2s1
InChIKey: ZCAGEXZTORJQDZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.34, ALogP 3.25, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): N#Cc1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(OCC(=O)O)cc1F
InChIKey: VCRJGDMIXXMMSM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.3, ALogP 2, HBA 6, HBD 2, PSA 142.56, QED 0.56
Compound (SMILES): O=C(O)COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1
InChIKey: VABIMMIJVWNHFI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.74, ALogP 2.64, HBA 5, HBD 2, PSA 118.77, QED 0.58
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(=O)[nH]n2)oc2ccc(Cl)cc12
InChIKey: FXFPQPNUMWQRAO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 324.75, ALogP 2.31, HBA 5, HBD 1, PSA 93.03, QED 0.78
Compound (SMILES): Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BRSNNJIJEZWSBU-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 434.43, ALogP 0.22, HBA 12, HBD 4, PSA 182.68, QED 0.18
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(F)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DOFPUVYHVJHXJM-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 437.41, ALogP 0.78, HBA 11, HBD 3, PSA 156.66, QED 0.17
Compound (SMILES): CNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: IFZRHTCDUCYURF-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 448.46, ALogP 0.68, HBA 12, HBD 4, PSA 168.69, QED 0.17
Compound (SMILES): CN(C)c1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NAQYYVSISXTIOX-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.49, ALogP 0.7, HBA 12, HBD 3, PSA 159.9, QED 0.2
Compound (SMILES): CCNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OWGLKXNQUDJOKH-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.49, ALogP 1.07, HBA 12, HBD 4, PSA 168.69, QED 0.16
Compound (SMILES): CCCNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: UFIVZTJVZRBGLE-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 476.52, ALogP 1.46, HBA 12, HBD 4, PSA 168.69, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(NC3CC3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: XBEFFTIKLMJXIZ-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.5, ALogP 1.21, HBA 12, HBD 4, PSA 168.69, QED 0.16
Compound (SMILES): CCCCNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: APGUBFBFIZVHIG-WVSUBDOOSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 490.54, ALogP 1.85, HBA 12, HBD 4, PSA 168.69, QED 0.11
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(NC3CCC3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: TWAJJOPOBIGCAK-WVSUBDOOSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 488.53, ALogP 1.6, HBA 12, HBD 4, PSA 168.69, QED 0.16
Compound (SMILES): CCCCCNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: GPAWMJIZPDXBFG-QTQZEZTPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 504.57, ALogP 2.24, HBA 12, HBD 4, PSA 168.69, QED 0.1
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(NC3CCCC3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: CMNSFGMDKUJYJZ-QTQZEZTPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 502.55, ALogP 1.99, HBA 12, HBD 4, PSA 168.69, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(NC3CCCCC3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: MZWFDXXJNQTYJB-WGQQHEPDSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.58, ALogP 2.38, HBA 12, HBD 4, PSA 168.69, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(NCc3ccccc3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: OZVVAXZRRDJZQV-ZDXOVATRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 524.56, ALogP 2.25, HBA 12, HBD 4, PSA 168.69, QED 0.11
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(NCCc3ccccc3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: OPPLEYAZRUDHPF-UMCMBGNQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 538.59, ALogP 2.29, HBA 12, HBD 4, PSA 168.69, QED 0.1
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(NCCO)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: LIOBGQAEUPIESD-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.49, ALogP 0.04, HBA 13, HBD 5, PSA 188.92, QED 0.12
Compound (SMILES): CCCCCCC(C)(C)c1cccc(OCC/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)c1
InChIKey: AMYLHZCZJGVTFT-IGNCQIMGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 8.55 nM (pChEMBL 8.069999694824219)
Descriptors: MW 457.7, ALogP 6.87, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(N(CCO)CCO)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: XQUVLTNDTNPNQN-WVSUBDOOSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 522.54, ALogP -0.57, HBA 14, HBD 5, PSA 200.36, QED 0.09
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: YSTODXVOPMORCR-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.86, ALogP 1.29, HBA 11, HBD 3, PSA 156.66, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(Br)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: SQTNLRNIWHXDBU-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.32, ALogP 1.4, HBA 11, HBD 3, PSA 156.66, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc(I)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: QHJRGQAAMHECOF-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 545.32, ALogP 1.24, HBA 11, HBD 3, PSA 156.66, QED 0.1
Compound (SMILES): CCCCCCC(C)(C)c1ccc(OCC/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)cc1
InChIKey: UNDUGXOFFFAITG-IGNCQIMGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 194.85 nM (pChEMBL 6.710000038146973)
Descriptors: MW 457.7, ALogP 6.87, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CC(=O)Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: IVUWPLYIYUCASG-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 476.47, ALogP 0.6, HBA 12, HBD 4, PSA 185.76, QED 0.16
Compound (SMILES): O=C(Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
InChIKey: PDBKCJWISNHEJD-DYVMYPEFSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 538.54, ALogP 1.89, HBA 12, HBD 4, PSA 185.76, QED 0.11
Compound (SMILES): CCCCCCC(C)(C)c1ccccc1/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: ZIXCCDXAORGXTL-BTGXJRSQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 86.33 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.71, ALogP 7.51, HBA 2, HBD 2, PSA 49.33, QED 0.19
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\CCOc1cccc(C(C)(C)CCCCO)c1
InChIKey: YNNMYYFUBWIVHE-YUZOCMECSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 78.97 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.64, ALogP 5.07, HBA 4, HBD 3, PSA 78.79, QED 0.23
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\CCOc1cccc(C(C)(C)CCCCBr)c1
InChIKey: NHGYFEZLOSSGAR-YUZOCMECSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 8.87 nM (pChEMBL 8.050000190734863)
Descriptors: MW 508.54, ALogP 6.47, HBA 3, HBD 2, PSA 58.56, QED 0.14
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\CCOc1cccc(C(C)(C)CCCCN=[N+]=[N-])c1
InChIKey: MDXFMWMSCNORCG-YUZOCMECSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 470.66, ALogP 6.38, HBA 4, HBD 2, PSA 107.32, QED 0.09
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\CCOc1cccc(C(C)(C)CCCC#N)c1
InChIKey: JROIJIVZQJDADW-YUZOCMECSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 440.63, ALogP 5.6, HBA 4, HBD 2, PSA 82.35, QED 0.26
Compound (SMILES): CCCCCCC(C)(C)c1cccc(OCC/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)c1
InChIKey: NXDFOKJLFVLPDN-PIYJQUHVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 131.33 nM (pChEMBL 6.880000114440918)
Descriptors: MW 497.76, ALogP 7.82, HBA 3, HBD 2, PSA 58.56, QED 0.14
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: SOSLMHZOJATCCP-AEIZVZFYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.38, ALogP 0.78, HBA 10, HBD 6, PSA 170.05, QED 0.35
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: SXOZSDJHGMAEGZ-IGKKHSBFSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His-tagged RSK2 expressed in Sf9 cells using ERalpha-Ser167 RLASTND as substrate after 120 mins by chemiluminescence assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 516.46, ALogP 1.92, HBA 12, HBD 4, PSA 182.19, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCNC(=O)C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DOPJWRVBBJDPNQ-YYGRSCHNSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 853.97, ALogP -2, HBA 11, HBD 8, PSA 295.61, QED 0.05
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3ccccc3c2Sc2ccc(F)cc2)O1
InChIKey: YGIXJECPGCHVGI-QQQVMXRDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 18560 nM (pChEMBL 4.730000019073486)
Descriptors: MW 395.46, ALogP 4.6, HBA 5, HBD 1, PSA 59.42, QED 0.65
Compound (SMILES): CC(C)c1ccc(Sc2c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)cnc3ccccc23)cc1
InChIKey: BXEXFNXNQJTATD-DSJULSIBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.55, ALogP 5.59, HBA 5, HBD 1, PSA 59.42, QED 0.55
Compound (SMILES): CC(C)c1ccc(Sc2ccc3c(Sc4ccc(C(C)C)cc4)c(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)cnc3c2)cc1
InChIKey: RQLCBRLXFIHJBW-QTKLUSHHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 569.79, ALogP 8.86, HBA 6, HBD 1, PSA 59.42, QED 0.21
Compound (SMILES): COc1cccc(Sc2c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)cnc3cc(Cl)c(F)cc23)c1
InChIKey: XFJAPYVRNNFBBA-QNQFUXMYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 459.93, ALogP 5.27, HBA 6, HBD 1, PSA 68.65, QED 0.52
Compound (SMILES): CC(C)c1ccc(Sc2c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)cnc3cc(Cl)c(F)cc23)cc1
InChIKey: PYIOSNBMOACZFE-YNDRMARASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 22050 nM (pChEMBL 4.659999847412109)
Descriptors: MW 471.98, ALogP 6.38, HBA 5, HBD 1, PSA 59.42, QED 0.44
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3c(F)c(F)c(F)cc3c2Sc2ccccc2)O1
InChIKey: IXRHYCAJKTYFPY-JLVOYYQZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 10670 nM (pChEMBL 4.96999979019165)
Descriptors: MW 431.44, ALogP 4.88, HBA 5, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3c(F)c(F)c(F)cc3c2Sc2ccc(F)cc2)O1
InChIKey: UTEHRFLKVCTLLD-NYPSOXPFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.43, ALogP 5.02, HBA 5, HBD 1, PSA 59.42, QED 0.34
Compound (SMILES): CC(C)c1ccc(Sc2c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)cnc3c(F)c(F)c(F)cc23)cc1
InChIKey: YXJISEPFIFCBNN-CTJKTKJGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 473.52, ALogP 6.01, HBA 5, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3cc(Sc4ccccc4)c(F)cc3c2Sc2ccccc2)O1
InChIKey: VCHAKTOMDKELJJ-XICOBVEKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 503.62, ALogP 6.76, HBA 6, HBD 1, PSA 59.42, QED 0.29
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3cc(Sc4ccc(F)cc4)c(F)cc3c2Sc2ccc(F)cc2)O1
InChIKey: JBBCVWKOYXNRKG-DGRSYERLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 38930 nM (pChEMBL 4.409999847412109)
Descriptors: MW 539.6, ALogP 7.03, HBA 6, HBD 1, PSA 59.42, QED 0.27
Compound (SMILES): COc1cccc(Sc2cc3ncc(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)c(Sc4cccc(OC)c4)c3cc2F)c1
InChIKey: VOXIBBRZAQRJDC-RFJNECMKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 563.67, ALogP 6.77, HBA 8, HBD 1, PSA 77.88, QED 0.24