lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: DKLSGSVYDCGNPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 467.38, ALogP 5.97, HBA 4, HBD 2, PSA 58.95, QED 0.36
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: GUFBPMJFZODEDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 430.51, ALogP 5.11, HBA 4, HBD 2, PSA 58.95, QED 0.44
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: OQEFZDKDXVHSRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 tyrosine kinase domain (Asp807 to Val1356) using poly-(Glu4-Tyr) as substrate incubated for 15 mins prior to ATP addition measured after 40 mins by DELFIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.51, ALogP 4.81, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: PRNSGUXODRTOMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 434.47, ALogP 4.94, HBA 4, HBD 2, PSA 58.95, QED 0.45
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: NTOXNDUPXCOGPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 450.93, ALogP 5.46, HBA 4, HBD 2, PSA 58.95, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(C)cc2)cc1
InChIKey: CYDLLVRGTOAFHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.54, ALogP 4.98, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: YECDMWPRVSKSOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 tyrosine kinase domain (Asp807 to Val1356) using poly-(Glu4-Tyr) as substrate incubated for 15 mins prior to ATP addition measured after 40 mins by DELFIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.54, ALogP 4.68, HBA 6, HBD 2, PSA 77.41, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(F)cc2)cc1
InChIKey: YNZARLLQQVOHLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.51, ALogP 4.81, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1
InChIKey: TZPDLRQVOKYCOS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.96, ALogP 5.33, HBA 5, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: LMTSMIQNBKUPBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 412.52, ALogP 4.97, HBA 4, HBD 2, PSA 58.95, QED 0.46
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: BEFVJTSMLGHNEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 tyrosine kinase domain (Asp807 to Val1356) using poly-(Glu4-Tyr) as substrate incubated for 15 mins prior to ATP addition measured after 40 mins by DELFIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.52, ALogP 4.67, HBA 5, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2COC[C@@H]3O[C@H]4OCC[C@H]4[C@@H]32)cc1
InChIKey: ZFMLVULNQHLHJT-PEIQIHAMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 LAI protease by fluorescence assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 618.75, ALogP 2.82, HBA 9, HBD 2, PSA 132.86, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CS(=O)(=O)C[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1
InChIKey: FMYDZFIJZAZYCA-FVKXMQIMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 LAI protease by fluorescence assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 666.82, ALogP 2.21, HBA 10, HBD 2, PSA 157.77, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CS(=O)(=O)C[C@@H]3O[C@H]4OCC[C@H]4[C@@H]32)cc1
InChIKey: FMYDZFIJZAZYCA-PEIQIHAMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 LAI protease by fluorescence assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 666.82, ALogP 2.21, HBA 10, HBD 2, PSA 157.77, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1
InChIKey: ORJPZJYXIFRPSW-OTTDUJIMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 LAI protease by fluorescence assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 616.78, ALogP 3.97, HBA 8, HBD 2, PSA 123.63, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCC[C@@H]3O[C@H]4OCC[C@H]4[C@@H]32)cc1
InChIKey: ORJPZJYXIFRPSW-XRRZKTRZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 LAI protease by fluorescence assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 616.78, ALogP 3.97, HBA 8, HBD 2, PSA 123.63, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC(C)(C)C[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1
InChIKey: DSIZTJKHNCNJNW-BTZPPBCFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 LAI protease by fluorescence assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 644.83, ALogP 4.61, HBA 8, HBD 2, PSA 123.63, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CC(C)(C)C[C@@H]3O[C@H]4OCC[C@H]4[C@@H]32)cc1
InChIKey: DSIZTJKHNCNJNW-KTKZCLBLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 LAI protease by fluorescence assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 644.83, ALogP 4.61, HBA 8, HBD 2, PSA 123.63, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCC[C@H]3O[C@@H]4OCCC[C@@H]4[C@@H]23)cc1
InChIKey: DEDWYHXOPMETPS-BTZPPBCFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 LAI protease by fluorescence assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 630.8, ALogP 4.36, HBA 8, HBD 2, PSA 123.63, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2COC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1
InChIKey: ZFMLVULNQHLHJT-FVKXMQIMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 LAI protease by fluorescence assay
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 618.75, ALogP 2.82, HBA 9, HBD 2, PSA 132.86, QED 0.37
Compound (SMILES): CCc1sc(-c2cc(F)cc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: HGTYIESKNDANJV-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 379.46, ALogP 3.9, HBA 7, HBD 2, PSA 90.71, QED 0.52
Compound (SMILES): CCc1sc(-c2ccc(F)cc2)nc1CSc1nc(N)cc(N)n1
InChIKey: DJZCMFDRMBCUHE-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.47, ALogP 3.76, HBA 7, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): O=C(c1ccc(C(=O)N2CC(N3CCCC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: JAIDOADOAGVPHM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.56, ALogP 2.31, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: WJQHQKIHBYLYIP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.59, ALogP 2.7, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1
InChIKey: SPLUBTFHLUTBEU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 2.6, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3(CCNC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: MKARHKYZRAPRFF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.54, ALogP 1.82, HBA 4, HBD 1, PSA 55.89, QED 0.85
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC3(CCNC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: NEPFACRPABARFH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.56, ALogP 2.21, HBA 4, HBD 1, PSA 55.89, QED 0.83
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC3(CCNC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: TUICSVNZJCNGID-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.59, ALogP 2.6, HBA 4, HBD 1, PSA 55.89, QED 0.81
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CNCC3C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: HPOLXXAPUZXKSU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.54, ALogP 1.68, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN1CCN2CC(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2C1
InChIKey: XJDDEFAOESHKGJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 1.51, HBA 5, HBD 1, PSA 59.13, QED 0.77
Compound (SMILES): O=C(c1ccc(C(=O)N2CCCC(N3CCCC3)CC2)cc1)N1CCCC(N2CCCC2)CC1
InChIKey: CZDTWWIDKSJJCN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CCC(C2)C3N2CCCC2)cc1)N1CC2CCC(C1)C2N1CCCC1
InChIKey: ABHPHENAXTYOLN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.69, ALogP 3.58, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCC3)CC2)cc1)N1CCC(N2CCC2)CC1
InChIKey: UAZNMBLSWRXTOZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.56, ALogP 2.31, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1)N1CCC(C2CCCN2)CC1
InChIKey: HTEPOQOWHCXEIX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 2.9, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): CN1CCCC1C1CCN(C(=O)c2ccc(C(=O)N3CCC(C4CCCN4C)CC3)cc2)CC1
InChIKey: QXLVRTXUBXODOO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.58, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HOUMUCTZMMLNTR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(C(=O)N3CCC(N(C)C)CC3)cc2)CC1
InChIKey: PYZMHDRTHUISPZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.54, ALogP 2.02, HBA 4, HBD 0, PSA 47.1, QED 0.79
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)nc1)N1CCC(N2CCCC2)CC1
InChIKey: WSDUTOYHLVENGI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 2.48, HBA 5, HBD 0, PSA 59.99, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: NONWCDXEYNQQEC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.51, ALogP 3.85, HBA 4, HBD 0, PSA 47.1, QED 0.61
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1)N1CCC(N2CCCC2)CC1
InChIKey: CBIKBQZFFZTRHZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.61, ALogP 3, HBA 6, HBD 0, PSA 90.24, QED 0.47
Compound (SMILES): Nc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: KTJRRGSBWCVPRP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.63, ALogP 2.67, HBA 5, HBD 1, PSA 73.12, QED 0.71
Compound (SMILES): O=C(c1ccccc1C(=O)N1CCC(N2CCCC2)CC1)N1CCC(N2CCCC2)CC1
InChIKey: ISABJSIQAAPABZ-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(C(=O)N2CCC(N3CCCC3)CC2)c1)N1CCC(N2CCCC2)CC1
InChIKey: OBTXWVRLLMDZSD-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.87, ALogP 3.79, HBA 6, HBD 0, PSA 70.65, QED 0.48
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: MQRCIGKVFFUBDE-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.67, ALogP 2.64, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): O=C(c1ccc(N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: QVFQGWUDJLAMFR-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.61, ALogP 3.45, HBA 4, HBD 0, PSA 30.03, QED 0.76
Compound (SMILES): O=C(c1ccc(CN2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: LDRBWBBFEDKOAF-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.63, ALogP 3.45, HBA 4, HBD 0, PSA 30.03, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YEDGTWCJNTXURV-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 3.48, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCCCC2)CC1
InChIKey: WZJZTPNAPQQIOB-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RPPFMIBFVHTWMX-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.62, ALogP 2.32, HBA 5, HBD 0, PSA 56.33, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCCCC2)CC1
InChIKey: ZVUXBUCOYMGOPB-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.66, ALogP 4.82, HBA 3, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)CC1
InChIKey: YGOZJLJJKHNOBJ-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 2.55, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): C[N+]1(C2CCN(C(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2)CCCC1
InChIKey: KORFLEZCHHHWRG-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.65, ALogP 3.23, HBA 3, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCCN2)CC1
InChIKey: MRJXKLSRXVQNLQ-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 2.99, HBA 4, HBD 1, PSA 55.89, QED 0.79
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCNCC2)CC1
InChIKey: HBENUOUZAKVLTQ-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 3.24, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=O)N2CCN(C3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: NZTCAQVBEQXBEV-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CN1CCC(N2CCN(C(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2)CC1
InChIKey: TYNRILSGOVJYPH-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.66, ALogP 2.24, HBA 5, HBD 0, PSA 50.34, QED 0.68
Compound (SMILES): CC(C1CCN(C(=O)c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)CC1)N1CCN(C)CC1
InChIKey: FXWBIHHMEPMHME-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.71, ALogP 2.88, HBA 5, HBD 0, PSA 50.34, QED 0.63
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CCC(C2)C3N2CCCC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: ZSXORKUYHHTRMO-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.65, ALogP 3.33, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCCC(N2CCCC2)CC1
InChIKey: HJRRVFVKTJZBCD-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 3.48, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): O=C(c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1)N1CCC(N2CCCC2)CC1
InChIKey: UGRLOOWORYVTGW-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: HIWUTKCNKODAMJ-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cccnc1
InChIKey: JSLISZQFGHPQQS-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 276.38, ALogP 4.43, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): Cc1cc(=O)oc2cc(Oc3ccc(Cl)cc3O)ccc12
InChIKey: XXMITAGGDYBPQV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of recombinant Plasmodium falciparum FabZ using crotonoyl-CoA as substrate after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.71, ALogP 4.25, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): CCc1cc(=O)oc2cc(Oc3ccc(Cl)cc3O)ccc12
InChIKey: DLJFLRQDOOKMOE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of recombinant Plasmodium falciparum FabZ using crotonoyl-CoA as substrate after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.74, ALogP 4.51, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): O=c1oc2ccccc2cc1Oc1ccc(Cl)cc1O
InChIKey: VRURIGLSSRKEAF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of recombinant Plasmodium falciparum FabZ using crotonoyl-CoA as substrate after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.69, ALogP 3.94, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): O=c1oc2ccc(O)cc2cc1Oc1ccc(Cl)cc1O
InChIKey: HGFHMGGXYRDFQV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of recombinant Plasmodium falciparum FabZ using crotonoyl-CoA as substrate after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.68, ALogP 3.65, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): O=c1oc2cc(O)ccc2cc1Oc1ccc(Cl)cc1O
InChIKey: UBCXCRQXPSAIBV-UHFFFAOYSA-N
Target: 3-oxoacyl-(Acyl-carrier protein) reductase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I2S7
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 FabG using acetoacetyl-CoA as substrate after 10 mins in presence of NADPH
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 304.68, ALogP 3.65, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): O=c1oc2cc(O)cc(O)c2cc1Oc1ccc(Cl)cc1O
InChIKey: QEXPDJKNKGCCQV-UHFFFAOYSA-N
Target: 3-oxoacyl-(Acyl-carrier protein) reductase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I2S7
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 FabG using acetoacetyl-CoA as substrate after 10 mins in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.68, ALogP 3.36, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2O)c(=O)oc2ccccc12
InChIKey: JNMHBGWRGLGZCE-UHFFFAOYSA-N
Target: 3-oxoacyl-(Acyl-carrier protein) reductase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I2S7
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 FabG using acetoacetyl-CoA as substrate after 10 mins in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.71, ALogP 4.25, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2O)c(=O)oc2cc(O)ccc12
InChIKey: MFRYUVDJQGAJGO-UHFFFAOYSA-N
Target: 3-oxoacyl-(Acyl-carrier protein) reductase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I2S7
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 FabG using acetoacetyl-CoA as substrate after 10 mins in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.71, ALogP 3.96, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(Oc2ccc(Cl)cc2O)cc1
InChIKey: BZJXXFIWFPPGAH-UHFFFAOYSA-N
Target: 3-oxoacyl-(Acyl-carrier protein) reductase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I2S7
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 FabG using acetoacetyl-CoA as substrate after 10 mins in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.78, ALogP 5.32, HBA 5, HBD 2, PSA 79.9, QED 0.47
Compound (SMILES): CCc1sc(-c2cccc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: PGSNKNSEKULUSP-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.47, ALogP 3.76, HBA 7, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: FZFMUZLLFBZGTQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK (unknown origin) by steady-state kinetic assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 449.58, ALogP 4.37, HBA 9, HBD 2, PSA 109.17, QED 0.35
Compound (SMILES): CCCc1sc(-c2cc(F)cc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: PUAKSLNEMOBIAN-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 393.49, ALogP 4.29, HBA 7, HBD 2, PSA 90.71, QED 0.48
Compound (SMILES): CCCc1sc(-c2ccc(F)cc2)nc1CSc1nc(N)cc(N)n1
InChIKey: GMNPWJZAPHFRPQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 375.5, ALogP 4.15, HBA 7, HBD 2, PSA 90.71, QED 0.5
Compound (SMILES): CCCc1sc(-c2cccc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: NAYQDORSLYPJGM-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.5, ALogP 4.15, HBA 7, HBD 2, PSA 90.71, QED 0.5
Compound (SMILES): CCCc1sc(-c2cccc(OCCO)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: JAGRKTZOBNYZDB-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 417.56, ALogP 3.38, HBA 9, HBD 3, PSA 120.17, QED 0.36
Compound (SMILES): CCCc1sc(-c2ccc(F)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: OLBQEGMSSCLFCD-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 435.55, ALogP 3.52, HBA 9, HBD 3, PSA 120.17, QED 0.34
Compound (SMILES): CCCc1sc(-c2cc(F)cc(OCCO)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: ZTEMIKYCJWFAOB-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 435.55, ALogP 3.52, HBA 9, HBD 3, PSA 120.17, QED 0.34
Compound (SMILES): CCCc1sc(-c2cccc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: ULNBDBXWVRBZMV-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 11.58 nM (pChEMBL 7.940000057220459)
Descriptors: MW 494.67, ALogP 2.94, HBA 10, HBD 3, PSA 146.11, QED 0.21
Compound (SMILES): CCCc1sc(-c2cc(F)cc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: VZMDEJBFLZUPFK-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 8.01 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.66, ALogP 3.08, HBA 10, HBD 3, PSA 146.11, QED 0.2
Compound (SMILES): CCCc1sc(-c2ccc(OCCO)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: SVAHOUYXRPNIPY-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 477.61, ALogP 2.75, HBA 11, HBD 4, PSA 149.63, QED 0.23
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(O)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: UFTDEMPMKXDHOK-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 403.53, ALogP 3.72, HBA 9, HBD 3, PSA 120.17, QED 0.4
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCCCO)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: KFLXCQWIRUAGEK-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 461.61, ALogP 3.78, HBA 10, HBD 3, PSA 129.4, QED 0.22
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: IFMIBDOPTYIDDA-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 447.59, ALogP 3.39, HBA 10, HBD 3, PSA 129.4, QED 0.32
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCCO)c2)nc1CSc1nccc(N)n1
InChIKey: OPPBRTLMYQRLRH-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 432.57, ALogP 3.81, HBA 9, HBD 2, PSA 103.38, QED 0.37
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCC(C)O)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: CPOIYKQLEDMXOZ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 461.61, ALogP 3.78, HBA 10, HBD 3, PSA 129.4, QED 0.3
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: PWASXBOUTAWHOZ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK (unknown origin) by steady-state kinetic assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 475.64, ALogP 4.17, HBA 10, HBD 3, PSA 129.4, QED 0.29
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: VWMTUHOSEYDVPP-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK (unknown origin) by steady-state kinetic assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 524.69, ALogP 2.95, HBA 11, HBD 3, PSA 155.34, QED 0.18
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CSc2nc(N)cc(N)n2)cs1
InChIKey: IKCBJVKUSXOBCG-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 424.35, ALogP 3.83, HBA 8, HBD 2, PSA 99.94, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1
InChIKey: KWKOVJDUHUXWSA-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.45, ALogP 3.07, HBA 8, HBD 2, PSA 99.94, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1
InChIKey: QDWMJRODVOVBIC-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 329.45, ALogP 3.37, HBA 7, HBD 2, PSA 90.71, QED 0.56
Compound (SMILES): COc1cccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)c1
InChIKey: MWNSGZIJSDEJKP-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 345.45, ALogP 3.07, HBA 8, HBD 2, PSA 99.94, QED 0.54
Compound (SMILES): CCOc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OC
InChIKey: RCRHRBBNZAVXQG-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.51, ALogP 3.46, HBA 9, HBD 2, PSA 109.17, QED 0.47
Compound (SMILES): c1ccc(-c2nc(CSc3ncccn3)cs2)cc1
InChIKey: UOFJARDSEYJTHA-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.4, ALogP 3.89, HBA 5, HBD 0, PSA 38.67, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(CSc3ncccn3)cs2)cc1
InChIKey: HEQMOOXRPAHYCE-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 3.9, HBA 6, HBD 0, PSA 47.9, QED 0.53
Compound (SMILES): COc1cc(-c2nc(CSc3nc(N)cc(N)n3)cs2)ccc1OCCF
InChIKey: LPTBMNXWFIALPF-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.5, ALogP 3.41, HBA 9, HBD 2, PSA 109.17, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF
InChIKey: ZWMGIFUNVAXYGP-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.5, ALogP 3.41, HBA 9, HBD 2, PSA 109.17, QED 0.43
Compound (SMILES): CCOc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF
InChIKey: BNOTWTVEHQVVPB-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.52, ALogP 3.8, HBA 9, HBD 2, PSA 109.17, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF
InChIKey: SRIDSFQJRQXNNM-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 391.5, ALogP 3.71, HBA 8, HBD 2, PSA 99.94, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCCF
InChIKey: NSUSCUNUJRIUCF-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 421.52, ALogP 3.8, HBA 9, HBD 2, PSA 109.17, QED 0.3
Compound (SMILES): COc1ccc(OCCF)cc1-c1nc(CSc2nc(N)cc(N)n2)cs1
InChIKey: SRLYIRNLNHQPDO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 407.5, ALogP 3.41, HBA 9, HBD 2, PSA 109.17, QED 0.43
Compound (SMILES): COc1cc(OCCF)ccc1-c1nc(CSc2nc(N)cc(N)n2)cs1
InChIKey: GHZGXBQKFQIGOX-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 2367 nM (pChEMBL 5.630000114440918)
Descriptors: MW 407.5, ALogP 3.41, HBA 9, HBD 2, PSA 109.17, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)cc1OCCF
InChIKey: KKVXVGPJAGIJNR-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK (unknown origin) by steady-state kinetic assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 421.52, ALogP 3.72, HBA 9, HBD 2, PSA 109.17, QED 0.42
Compound (SMILES): Cc1sc(-c2cc(F)cc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: VGNDHAUFLCEVQG-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.43, ALogP 3.64, HBA 7, HBD 2, PSA 90.71, QED 0.54
Compound (SMILES): Cc1sc(-c2ccc(F)cc2)nc1CSc1nc(N)cc(N)n1
InChIKey: LWESMNPRSLTMHN-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.44, ALogP 3.5, HBA 7, HBD 2, PSA 90.71, QED 0.55
Compound (SMILES): Cc1sc(-c2cccc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: UUEHBZHEAXGUBO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 347.44, ALogP 3.5, HBA 7, HBD 2, PSA 90.71, QED 0.55
Compound (SMILES): COc1cc(-c2nc(CSc3nc(N)nc(N)n3)cs2)ccc1OCCF
InChIKey: WHEQXLIIKBZBJO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 408.48, ALogP 2.81, HBA 10, HBD 2, PSA 122.06, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCF
InChIKey: FVRJKZRZXMHQPD-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.48, ALogP 2.81, HBA 10, HBD 2, PSA 122.06, QED 0.54
Compound (SMILES): CCOc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCF
InChIKey: BBKFVYOTSUWKHN-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 422.51, ALogP 3.2, HBA 10, HBD 2, PSA 122.06, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCF
InChIKey: FGBZARCXSQNTGQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.49, ALogP 3.11, HBA 9, HBD 2, PSA 112.83, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCCF
InChIKey: NWPMIIVJFOGBIC-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 422.51, ALogP 3.2, HBA 10, HBD 2, PSA 122.06, QED 0.4
Compound (SMILES): COc1ccc(OCCF)cc1-c1nc(CSc2nc(N)nc(N)n2)cs1
InChIKey: YQQYHVCCFDLDIQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 408.48, ALogP 2.81, HBA 10, HBD 2, PSA 122.06, QED 0.54
Compound (SMILES): CCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: BLYJASYJWHXVPZ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.55, ALogP 3.98, HBA 9, HBD 2, PSA 109.17, QED 0.38
Compound (SMILES): O=C1CCc2cc(O)ccc2O1
InChIKey: ZCNZNVIRVHJXKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 164.16, ALogP 1.24, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1CC1CC1
InChIKey: UNKXYDTXEVFSAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 314.41, ALogP 3.13, HBA 4, HBD 0, PSA 42.43, QED 0.85