lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1CN(C)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: QFRYTTVZQDZDTB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 385.47, ALogP 4.44, HBA 3, HBD 2, PSA 69.22, QED 0.53
Compound (SMILES): COc1ccccc1CN(C)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: ALKYMMMXFWINNH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.47, ALogP 4.14, HBA 4, HBD 2, PSA 78.45, QED 0.51
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: QNSXVICNJWAQIF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.43, ALogP 4.27, HBA 3, HBD 2, PSA 69.22, QED 0.54
Compound (SMILES): CN(Cc1cccc(Cl)c1)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: FBEPIXKVPLNZQN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.89, ALogP 4.78, HBA 3, HBD 2, PSA 69.22, QED 0.5
Compound (SMILES): CN(Cc1cccc(Br)c1)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: HEPXEONJQNXSLA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.34, ALogP 4.89, HBA 3, HBD 2, PSA 69.22, QED 0.45
Compound (SMILES): Cc1cccc(CN(C)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O)c1
InChIKey: NXIWYWRCFNZXNY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 385.47, ALogP 4.44, HBA 3, HBD 2, PSA 69.22, QED 0.53
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O)c1
InChIKey: SIHNWEFMEXZLGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 401.47, ALogP 4.14, HBA 4, HBD 2, PSA 78.45, QED 0.51
Compound (SMILES): CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: VKDLRFJOJSKSIV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.44, ALogP 5.15, HBA 3, HBD 2, PSA 69.22, QED 0.45
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCc1cn(CCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIKey: PXWRVMJCLMQWGL-GQMBCZITSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein expressed in human MCF-7/DX1 cells assessed as accumulation of calcein-AM by FACS analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 826.01, ALogP 7.08, HBA 13, HBD 0, PSA 134.03, QED 0.07
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCn1cc(CCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIKey: MORSRMAWLVLXCR-CKWWQMTDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein expressed in human MCF-7/DX1 cells assessed as accumulation of calcein-AM by FACS analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 854.06, ALogP 7.86, HBA 13, HBD 0, PSA 134.03, QED 0.05
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCn1cc(CCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIKey: UWMQUOWEVSCPFB-YCMCBJCHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein expressed in human MCF-7/DX1 cells assessed as accumulation of calcein-AM by FACS analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 882.12, ALogP 8.64, HBA 13, HBD 0, PSA 134.03, QED 0.04
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCc1cn(CCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIKey: HILQHFNEWSVDME-YCMCBJCHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein expressed in human MCF-7/DX1 cells assessed as accumulation of calcein-AM by FACS analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 882.12, ALogP 8.64, HBA 13, HBD 0, PSA 134.03, QED 0.04
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCn1cc(CCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIKey: DPAQOEWKCXIZPF-CDHSKXSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein expressed in human MCF-7/DX1 cells assessed as accumulation of calcein-AM by FACS analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 910.17, ALogP 9.42, HBA 13, HBD 0, PSA 134.03, QED 0.04
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCc1cn(CCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIKey: KIFIPJRMORLGDJ-CDHSKXSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein expressed in human MCF-7/DX1 cells assessed as accumulation of calcein-AM by FACS analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 910.17, ALogP 9.42, HBA 13, HBD 0, PSA 134.03, QED 0.04
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCc1cn(CCCCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIKey: WVEOBPSYAJIWOE-LQRBVVCKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein expressed in human MCF-7/DX1 cells assessed as accumulation of calcein-AM by FACS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 938.23, ALogP 10.2, HBA 13, HBD 0, PSA 134.03, QED 0.03
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCCCc1cn(CCCCCCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIKey: KAILNJQNHIGTNA-VWTKTFGCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein expressed in human MCF-7/DX1 cells assessed as accumulation of calcein-AM by FACS analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 994.33, ALogP 11.76, HBA 13, HBD 0, PSA 134.03, QED 0.03
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c(OC)cc21
InChIKey: RPLNJVBSDCLPJC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 545.07, ALogP 4.57, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c2OC
InChIKey: YEFKWCQOENUXOA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 544.08, ALogP 5.5, HBA 8, HBD 2, PSA 113.52, QED 0.38
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc21
InChIKey: ZNWUBQNDIPEESB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 544.08, ALogP 5.5, HBA 8, HBD 2, PSA 113.52, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccc(Br)cc12
InChIKey: YSFBPYKNKPRGMD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 538.49, ALogP 7.03, HBA 3, HBD 0, PSA 36.44, QED 0.28
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccc(C#N)cc12
InChIKey: BAYDQFVGXQKGNC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 484.6, ALogP 6.14, HBA 4, HBD 0, PSA 60.23, QED 0.35
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccc(C(=O)O)cc12
InChIKey: NVDUPXDEBARONG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 503.6, ALogP 5.97, HBA 4, HBD 1, PSA 73.74, QED 0.36
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1cccnc12
InChIKey: GUAQUNKDLJZDKS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 460.58, ALogP 5.66, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ncccc12
InChIKey: CPBRQQKLCJBJCH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.58, ALogP 5.66, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: JOPIMIUSMBKGRG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 425.53, ALogP 4.6, HBA 4, HBD 0, PSA 53.51, QED 0.57
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: UHDZNHKPIFHYEP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 411.55, ALogP 5.08, HBA 3, HBD 0, PSA 36.44, QED 0.6
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CC(C(=O)O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: PBPNZBHJJCGTEK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.56, ALogP 4.53, HBA 4, HBD 1, PSA 73.74, QED 0.61
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: HSWJYBAKPBFSOV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha CODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 426.52, ALogP 4.15, HBA 4, HBD 1, PSA 65.54, QED 0.64
Compound (SMILES): Cc1cccnc1CN1CCC2(NC(=O)N(c3ccc(-c4ccccc4)cc3)C2=O)C(C(=O)O)C1
InChIKey: QTFWXVJHEFHBIN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.53, ALogP 3.46, HBA 5, HBD 2, PSA 102.84, QED 0.55
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1nccc(O)n1
InChIKey: CXBWIISLEGGOOQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cccc(O)n1
InChIKey: YZUQNCNVNAULOA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 519.61, ALogP 5.17, HBA 6, HBD 1, PSA 89.87, QED 0.37
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: SGDWPIDXMHBDQC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1
InChIKey: FIMHRJKSKVXMEB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha CODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.59, ALogP 4.86, HBA 6, HBD 0, PSA 82.53, QED 0.36
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ccn1
InChIKey: OMRUHMMHFQEGRU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 519.61, ALogP 5.17, HBA 6, HBD 1, PSA 89.87, QED 0.37
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ccnc(O)n1
InChIKey: XEBIKXNLTIXWSW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ccc(O)nn1
InChIKey: QIGQORKIIZXLEM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3C(=O)O)ncn1
InChIKey: KKLAEPSPALTSJH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 578.63, ALogP 4.17, HBA 8, HBD 1, PSA 129.06, QED 0.32
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AVIDRKWFHQXSDT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 564.6, ALogP 4.26, HBA 8, HBD 2, PSA 140.06, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition Assay: Measurement of HCV NS5B polymerization activity was performed by evaluating the amount of radiolabeled GTP incorporated by the enzyme in a newly synthesized RNA using heteropolymeric RNA template/primer. The RdRp assay was carried out in 384-well plates using 50 nM of purified NS5B enzyme, which was incubated with 300 nM 5'-biotinylated oligo(rG13)/poly(rC) or oligo (rU15)/poly(rA) primer-template, 600 nM of GTP, and 0.1 μCi of [3H]GTP or [3H]UTP in 25 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 25 mM KCl, 17 mM NaCl and 3 mM of DTT. The 30 μL reaction mixture was incubated at room temperature for 2 h before stopping the reaction by adding 30 μL of streptavidin coated SPA-beads (GE Healthcare, Uppsala, Sweden) in 0.5 M EDTA. The 30 μL reaction was terminated after 2 hours at 25° C. upon addition of 30 μl streptavidin-coated SPA beads (GE Healthcare, Uppsala, Sweden 5 mg/ml in 0.5 M EDTA). After incubation at 25° C. for 30 min, the plate was counted using a Packard TopCount microplate reader (30 sec/well, 1 min count delay) and IC50 values were calculated (Table 1: IC50 1bJ4).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCN(C)C1=O
InChIKey: LTHKMHZATSPXJT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Primer-Dependent Transcription Assay: IC50 con1b were determined according to the method as described previously (Pauwels et al, 2007, J Virol 81:6909-19) using a primer-dependent transcription assay. Following a 10 minute preincubation with the inhibitor, 20 nM of purified Con1b NS5B enzyme was incubated for 10 min. with 150 nM 5′-biotinylated oligo (rG13) primer, 15 nM poly(rC) template, 19 mM Tris-HCl, 5 mM MgCl2, 17 mM NaCl, 21 mM KCl, and 2.5 mM DTT. 600 nM GTP and 0.13 μCi of [3H]GTP was then added to initiate the 40-μl reaction mixture, which was then incubated at room temperature for 2 h before the reaction was stopped by addition of 40-μl streptavidin-coated SPA beads.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 590.75, ALogP 4.92, HBA 6, HBD 1, PSA 100.95, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N2CCN(CCNC1=O)CC2
InChIKey: HZBZHBNFMGUGEK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition Assay: Measurement of HCV NS5B polymerization activity was performed by evaluating the amount of radiolabeled GTP incorporated by the enzyme in a newly synthesized RNA using heteropolymeric RNA template/primer. The RdRp assay was carried out in 384-well plates using 50 nM of purified NS5B enzyme, which was incubated with 300 nM 5'-biotinylated oligo(rG13)/poly(rC) or oligo (rU15)/poly(rA) primer-template, 600 nM of GTP, and 0.1 μCi of [3H]GTP or [3H]UTP in 25 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 25 mM KCl, 17 mM NaCl and 3 mM of DTT. The 30 μL reaction mixture was incubated at room temperature for 2 h before stopping the reaction by adding 30 μL of streptavidin coated SPA-beads (GE Healthcare, Uppsala, Sweden) in 0.5 M EDTA. The 30 μL reaction was terminated after 2 hours at 25° C. upon addition of 30 μl streptavidin-coated SPA beads (GE Healthcare, Uppsala, Sweden 5 mg/ml in 0.5 M EDTA). After incubation at 25° C. for 30 min, the plate was counted using a Packard TopCount microplate reader (30 sec/well, 1 min count delay) and IC50 values were calculated (Table 1: IC50 1bJ4).
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 603.75, ALogP 3.48, HBA 7, HBD 2, PSA 112.98, QED 0.46
Compound (SMILES): CN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2cc(F)ccc2-4)C1=O
InChIKey: LOAFYOJUBZPIMS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Primer-Dependent Transcription Assay: IC50 con1b were determined according to the method as described previously (Pauwels et al, 2007, J Virol 81:6909-19) using a primer-dependent transcription assay. Following a 10 minute preincubation with the inhibitor, 20 nM of purified Con1b NS5B enzyme was incubated for 10 min. with 150 nM 5′-biotinylated oligo (rG13) primer, 15 nM poly(rC) template, 19 mM Tris-HCl, 5 mM MgCl2, 17 mM NaCl, 21 mM KCl, and 2.5 mM DTT. 600 nM GTP and 0.13 μCi of [3H]GTP was then added to initiate the 40-μl reaction mixture, which was then incubated at room temperature for 2 h before the reaction was stopped by addition of 40-μl streptavidin-coated SPA beads.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 594.71, ALogP 4.29, HBA 6, HBD 1, PSA 100.95, QED 0.45
Compound (SMILES): CN1CCCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2ccc(Cl)cc2-4)C1=O
InChIKey: CJTQLBDIXKIMDW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 595.17, ALogP 5.57, HBA 5, HBD 1, PSA 91.72, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCNC1=O
InChIKey: VASGGYKYDYEGLH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 576.72, ALogP 4.58, HBA 6, HBD 2, PSA 109.74, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)NCCCCN(C)C1=O
InChIKey: XIYIXIHBQDGDQZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 576.72, ALogP 4.58, HBA 6, HBD 2, PSA 109.74, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C(C)C)CCCCN(C)C1=O
InChIKey: ODGAWHHEVLFTOL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 618.8, ALogP 5.7, HBA 6, HBD 1, PSA 100.95, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C[C@@H]1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: JYIVMQPLCGSFGI-XMMPIXPASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Primer-Dependent Transcription Assay: IC50 con1b were determined according to the method as described previously (Pauwels et al, 2007, J Virol 81:6909-19) using a primer-dependent transcription assay. Following a 10 minute preincubation with the inhibitor, 20 nM of purified Con1b NS5B enzyme was incubated for 10 min. with 150 nM 5′-biotinylated oligo (rG13) primer, 15 nM poly(rC) template, 19 mM Tris-HCl, 5 mM MgCl2, 17 mM NaCl, 21 mM KCl, and 2.5 mM DTT. 600 nM GTP and 0.13 μCi of [3H]GTP was then added to initiate the 40-μl reaction mixture, which was then incubated at room temperature for 2 h before the reaction was stopped by addition of 40-μl streptavidin-coated SPA beads.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 608.76, ALogP 3.93, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C[C@H]1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: JYIVMQPLCGSFGI-DEOSSOPVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Primer-Dependent Transcription Assay: IC50 con1b were determined according to the method as described previously (Pauwels et al, 2007, J Virol 81:6909-19) using a primer-dependent transcription assay. Following a 10 minute preincubation with the inhibitor, 20 nM of purified Con1b NS5B enzyme was incubated for 10 min. with 150 nM 5′-biotinylated oligo (rG13) primer, 15 nM poly(rC) template, 19 mM Tris-HCl, 5 mM MgCl2, 17 mM NaCl, 21 mM KCl, and 2.5 mM DTT. 600 nM GTP and 0.13 μCi of [3H]GTP was then added to initiate the 40-μl reaction mixture, which was then incubated at room temperature for 2 h before the reaction was stopped by addition of 40-μl streptavidin-coated SPA beads.
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 608.76, ALogP 3.93, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)/C(=C\c1ccccn1)C2
InChIKey: XCARREKMIQGPIC-JXAWBTAJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 378.47, ALogP 3.78, HBA 5, HBD 0, PSA 51.66, QED 0.72
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)/C(=C\c1ccccc1)C2
InChIKey: CLYNEIXYZJCSMD-ZHZULCJRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 377.48, ALogP 4.38, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)C(Cc1ccccc1)C2
InChIKey: OFTNVZBGWRGEGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.5, ALogP 4.16, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1cc2c(cc1O)C(=O)CC2
InChIKey: FEUMSMHGLKFCLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 91960 nM (pChEMBL 4.039999961853027)
Descriptors: MW 178.19, ALogP 1.53, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): COc1cc2c(cc1O)C(=O)/C(=C\c1ccncc1)C2
InChIKey: DVCZEPVABGCVNU-SDQBBNPISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 49550 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.28, ALogP 2.62, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)CC2
InChIKey: BDQAXKXEEODUSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 289.38, ALogP 2.69, HBA 4, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCCC1)C(=O)CC2
InChIKey: LRVRLQCYWIOPKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 303.4, ALogP 3.08, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1cc2c(cc1OCCCCCN1CCCCC1)C(=O)CC2
InChIKey: JJWSATBBRAKOQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 331.46, ALogP 3.86, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: FBYXBVYJGHCZDB-UYRXBGFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 378.47, ALogP 3.78, HBA 5, HBD 0, PSA 51.66, QED 0.72
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: NMJFZXKVBHMMRJ-ZHZULCJRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.5, ALogP 4.17, HBA 5, HBD 0, PSA 51.66, QED 0.52
Compound (SMILES): COc1cc2c(cc1OCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: CGHRJPHPMNKBOD-QNGOZBTKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 406.53, ALogP 4.56, HBA 5, HBD 0, PSA 51.66, QED 0.48
Compound (SMILES): COc1cc2c(cc1OCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: LZPFKEYHRMTWRF-JWGURIENSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 420.55, ALogP 4.95, HBA 5, HBD 0, PSA 51.66, QED 0.42
Compound (SMILES): COc1cc2c(cc1OCCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: FDRDMTUUHLPPGY-QJOMJCCJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 434.58, ALogP 5.34, HBA 5, HBD 0, PSA 51.66, QED 0.37
Compound (SMILES): COc1cc2c(cc1OCCCCCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: JMPWXBFNZNNWEP-QOMWVZHYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 476.66, ALogP 6.51, HBA 5, HBD 0, PSA 51.66, QED 0.24
Compound (SMILES): COc1cc2c(cc1OCCCCN1CCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: HSKVKKNWCNJPMX-ZHZULCJRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 392.5, ALogP 4.17, HBA 5, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CCN(CC)CCCCOc1cc2c(cc1OC)C/C(=C/c1ccncc1)C2=O
InChIKey: AAGGVYSSHNZWQJ-ZHZULCJRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 394.52, ALogP 4.41, HBA 5, HBD 0, PSA 51.66, QED 0.44
Compound (SMILES): COc1cc2c(cc1OCCCCCCn1ccnc1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: BJTKHIVCKDJODM-STZFKDTASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 417.51, ALogP 4.75, HBA 6, HBD 0, PSA 66.24, QED 0.35
Compound (SMILES): CCN(CC)CCCCCCOc1cc2c(cc1OC)C/C(=C/c1ccncc1)C2=O
InChIKey: ROIHRCZLZCQLOF-JWGURIENSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.57, ALogP 5.19, HBA 5, HBD 0, PSA 51.66, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OC
InChIKey: NPDBZFZFFJSOFA-VMPITWQZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production for 2 hrs by DAF-FMDA dye based fluorometric assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.41, ALogP 4.49, HBA 5, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc(OC)c1OC
InChIKey: OATNGAGGUUMTSY-SOFGYWHQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production for 2 hrs by DAF-FMDA dye based fluorometric assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 396.44, ALogP 4.5, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccc(F)c3)c2O)O1
InChIKey: WOJYYGCSQFJIRO-SOFGYWHQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production for 2 hrs by DAF-FMDA dye based fluorometric assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 324.35, ALogP 4.61, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(Br)cc3)c2O)O1
InChIKey: KFUSNEIJWGVXLC-WEVVVXLNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production for 2 hrs by DAF-FMDA dye based fluorometric assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 385.26, ALogP 5.24, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O
InChIKey: HJQQACDTLSCNQF-FBHDLOMBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated strand transfer
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.38, ALogP 3.61, HBA 5, HBD 2, PSA 96.6, QED 0.33
Compound (SMILES): CC(C)OC(=O)/C(O)=C/C(=O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O
InChIKey: YNPUHEUJADFEFI-MSXFZWOLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated strand transfer
Measurement: IC50 > 475 nM (pChEMBL 6.322999954223633)
Descriptors: MW 485.46, ALogP 4.48, HBA 6, HBD 1, PSA 85.6, QED 0.22
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: UDDLGZQDALRQID-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: ARCCMXIHDKFBOJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccccc4C(=O)O)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: GSKYNYTYBPKISP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4Cl)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: LZELSEPAXCUBKS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 613.07, ALogP 5.22, HBA 8, HBD 1, PSA 129.06, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)c(Cl)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: FAJZUSKJMKJEFQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 613.07, ALogP 5.22, HBA 8, HBD 1, PSA 129.06, QED 0.28
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1O
InChIKey: XCJXATSREUCGQN-QPJJXVBHSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 352.39, ALogP 4.19, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): COc1ccc(/C=C/c2ccccc2OC)c(OC)c1
InChIKey: BYIGCKROPGDQRX-CMDGGOBGSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)C(Cc2cccc3ccccc23)C(=O)NO)cc1
InChIKey: HSBWZJKAIHGRCK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 385.44, ALogP 2.74, HBA 5, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): Nc1nc(SCCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MSSJGFVZLYCDOA-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.53, ALogP -0.4, HBA 12, HBD 5, PSA 193.91, QED 0.17
Compound (SMILES): COc1ccccc1Nc1ccccc1C(=O)O
InChIKey: FPIMZRVJKYCPAX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc([N+](=O)[O-])c1
InChIKey: NBJRFLIUYUFOIR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65