lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: NMZIDFFHGCRAJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 481.68, ALogP 6.23, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CN(C)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: AYPZPRUFAPTKJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.66, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CNc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: MOARTSKNGANIHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 434.63, ALogP 4.6, HBA 4, HBD 2, PSA 47.61, QED 0.57
Compound (SMILES): Nc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: BNPJDUXHACQLJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 8178 nM (pChEMBL 5.090000152587891)
Descriptors: MW 420.6, ALogP 4.15, HBA 4, HBD 2, PSA 61.6, QED 0.5
Compound (SMILES): CC(=O)Nc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: DFLMNRNLACOXKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 462.64, ALogP 4.52, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): O=C(CCCN1CCC(c2cccc(NC(=O)C3CCCCC3)c2)CC1)c1ccc(Cl)cc1
InChIKey: LMCSTGAXXHEOCA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.05, ALogP 6.7, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: UIHOENHXMONZDL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.03, ALogP 6.36, HBA 3, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1
InChIKey: SYTDFMKLDHALDH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.58, ALogP 6.45, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: PUVLRPJSGDJKOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 4253 nM (pChEMBL 5.369999885559082)
Descriptors: MW 498.69, ALogP 3.93, HBA 5, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): Cc1ccc(Oc2cccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)c2)cc1
InChIKey: XVSVZEAYULOQSI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.6, ALogP 6.76, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4ccc(C(C)(C)C)cc4)c3)CC2)c1
InChIKey: LBFKAYUDAAUXBV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 484.68, ALogP 7.75, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2F)CC1)NC1CCCc2ccccc21
InChIKey: GJXLROXNFUKMEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 423.58, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): COc1ccc(Oc2cccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)c2)cc1
InChIKey: JGHHCQJAWMYFGE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 458.6, ALogP 6.46, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)c1
InChIKey: WBQHYELYVXDTRY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 463.02, ALogP 7.11, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)CC2)c1
InChIKey: RQFGRKWTNDBOJO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 496.57, ALogP 7.47, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4ccc(Cl)c(Cl)c4)c3)CC2)c1
InChIKey: PRZKEUYSBKIHQC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.47, ALogP 7.76, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccn2)CC1)NC1CCCc2ccccc21
InChIKey: XJYAXSYLDGSUII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 406.57, ALogP 3.96, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): O=C(CCCCCN1CCN(c2cccc[n+]2[O-])CC1)NC1CCCc2ccccc21
InChIKey: UKQVZMCEYHZTPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 8027 nM (pChEMBL 5.090000152587891)
Descriptors: MW 422.57, ALogP 3.2, HBA 4, HBD 1, PSA 62.52, QED 0.4
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4cc(Cl)cc(Cl)c4)c3)CC2)c1
InChIKey: WDQSMVXIRWFSBZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.47, ALogP 7.76, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)c1
InChIKey: BNQLJQAWDJNCDL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 428.58, ALogP 6.45, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)cc4)cc3)CC2)c1
InChIKey: INIGBMVFQMXBFW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 463.02, ALogP 7.11, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): COc1ccc(Oc2ccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)cc2)cc1
InChIKey: RBVKMXSYCQGAEL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 458.6, ALogP 6.46, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): COc1c(NC(=O)Nc2cccc3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: SZLHGIFFNVWTKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.55, ALogP 5.16, HBA 4, HBD 3, PSA 96.53, QED 0.51
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)CC2)c1
InChIKey: TVUCFWYHYFWZFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 497.47, ALogP 7.76, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)c1
InChIKey: MJDBJIACJNGVIM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 464.56, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)cc1NC(=O)C(C)C
InChIKey: ZYUVYNFTIYISBW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 478.58, ALogP 7.04, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1
InChIKey: VMLZFUVIKCGATC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 478.58, ALogP 7.04, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): COc1c(NC(=O)c2cc3ccccc3o2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: IVXMEVOZMNWEFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 416.5, ALogP 4.36, HBA 5, HBD 2, PSA 97.64, QED 0.64
Compound (SMILES): COc1c(NC(=O)c2cc3ccccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: XEUYPMUQCOVVHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 432.57, ALogP 4.83, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(NC5CC5)nc4)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: SYLXLRJHNPOSFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 607.76, ALogP 6.05, HBA 8, HBD 4, PSA 138.52, QED 0.18
Compound (SMILES): CCOCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NBKGUPAYHLZPHD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescent assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.57, ALogP 3.49, HBA 4, HBD 2, PSA 68.82, QED 0.44
Compound (SMILES): OCCNc1nc(N2CCCCC2)c2nc(NCCO)nc(N3CCCCC3)c2n1
InChIKey: PNNHNKCEAAYNQD-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 12229 nM (pChEMBL 4.909999847412109)
Descriptors: MW 416.53, ALogP 1.21, HBA 10, HBD 4, PSA 122.56, QED 0.5
Compound (SMILES): OCCN(CCO)c1nc(N2CCCC2)c2nc(N(CCO)CCO)nc(N3CCCC3)c2n1
InChIKey: HHBOIBAGPNJLIL-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 1764 nM (pChEMBL 5.75)
Descriptors: MW 476.58, ALogP -0.8, HBA 12, HBD 4, PSA 145.44, QED 0.3
Compound (SMILES): OCCN(CCO)c1nc(N2CCOCC2)c2nc(N(CCO)CCO)nc(N3CCOCC3)c2n1
InChIKey: DTGJNCXRSGBFNE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 6956 nM (pChEMBL 5.159999847412109)
Descriptors: MW 508.58, ALogP -2.32, HBA 14, HBD 4, PSA 163.9, QED 0.24
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(c2nc(N(CCO)CCO)nc3c(N4CCNCC4)nc(N(CCO)CCO)nc23)CC1
InChIKey: DGJUIQONQJDIIP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 7947 nM (pChEMBL 5.099999904632568)
Descriptors: MW 640.75, ALogP -1.13, HBA 15, HBD 5, PSA 187.01, QED 0.14
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCC3)c2n1
InChIKey: WSEAZYUGMYRQEP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.69, ALogP 0.76, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): c1ccc(CSc2nnc(Nc3ccccc3)[nH]2)cc1
InChIKey: QBUZLNWDECJZMT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 282.37, ALogP 3.84, HBA 4, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCCC3)c2n1
InChIKey: KXOCTHJHIGLQKJ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 560.74, ALogP 1.54, HBA 12, HBD 4, PSA 145.44, QED 0.3
Compound (SMILES): c1ccc(Nc2nnc(SCc3cccs3)[nH]2)cc1
InChIKey: ZFDIBBRTRVLKAH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant Co2+-MetAP2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 288.4, ALogP 3.9, HBA 5, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): OCCNc1nc(N2CCCCCCC2)c2nc(NCCO)nc(N3CCCCCCC3)c2n1
InChIKey: JPTTUGMQUXIWPO-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 472.64, ALogP 2.77, HBA 10, HBD 4, PSA 122.56, QED 0.46
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCCCC3)c2n1
InChIKey: HJLHXGREQMSOOT-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 588.8, ALogP 2.32, HBA 12, HBD 4, PSA 145.44, QED 0.29
Compound (SMILES): Cc1ccccc1Nc1nnc(SCc2ccccc2)[nH]1
InChIKey: HSTMOEDERLQUGN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 296.4, ALogP 4.15, HBA 4, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): OCCNc1nc(N2CCCCCCCC2)c2nc(NCCO)nc(N3CCCCCCCC3)c2n1
InChIKey: BTHKEZXNQLQGJX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.69, ALogP 3.55, HBA 10, HBD 4, PSA 122.56, QED 0.43
Compound (SMILES): OCCN(CCO)c1nc(N2C3CCCC2CC3)c2nc(N(CCO)CCO)nc(N3C4CCCC3CC4)c2n1
InChIKey: NLUBMINUAZLCNX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 3416 nM (pChEMBL 5.46999979019165)
Descriptors: MW 556.71, ALogP 1.04, HBA 12, HBD 4, PSA 145.44, QED 0.3
Compound (SMILES): Cc1ccccc1CSc1nnc(Nc2ccccc2C)[nH]1
InChIKey: DGNJJUHFOODKOO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 310.43, ALogP 4.46, HBA 4, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): COc1ccccc1CSc1nnc(Nc2ccccc2C)[nH]1
InChIKey: INLCXQQDEZOCQH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 326.43, ALogP 4.16, HBA 5, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): Cc1ccccc1Nc1nnc(SCc2ccccc2F)[nH]1
InChIKey: DCLWRUVNTOSXQM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 314.39, ALogP 4.29, HBA 4, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): CN(C)c1nc(N(CCO)CCO)nc2c(N(C)C)nc(N(CCO)CCO)nc12
InChIKey: DSXWYDOIBJBCKJ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 3828 nM (pChEMBL 5.420000076293945)
Descriptors: MW 424.51, ALogP -1.87, HBA 12, HBD 4, PSA 145.44, QED 0.3
Compound (SMILES): CCN(CC)c1nc(N(CCO)CCO)nc2c(N(CC)CC)nc(N(CCO)CCO)nc12
InChIKey: XZPRHYSYSHRQKX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 3831 nM (pChEMBL 5.420000076293945)
Descriptors: MW 480.61, ALogP -0.31, HBA 12, HBD 4, PSA 145.44, QED 0.25
Compound (SMILES): Cc1ccccc1Nc1nnc(SCc2ccc(F)c(F)c2)[nH]1
InChIKey: AQBIMSLMBXMPSV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 332.38, ALogP 4.43, HBA 4, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): Cc1ccccc1Nc1nnc(SCc2ccncc2)[nH]1
InChIKey: YVIMUISILVLLLG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 297.39, ALogP 3.54, HBA 5, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Cc1ccccc1Nc1nnc(SCC2CCCCC2)[nH]1
InChIKey: JXLQLHGNQJVACA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 302.45, ALogP 4.53, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): CC(C)=CCSc1nnc(Nc2ccccc2C)[nH]1
InChIKey: FUSZGNHKKQRSIR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 274.39, ALogP 3.92, HBA 4, HBD 2, PSA 53.6, QED 0.64
Compound (SMILES): Cc1nc(CSc2nnc(Nc3ccccc3C)[nH]2)cs1
InChIKey: SFZZYMYEZZFERE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 317.44, ALogP 3.91, HBA 6, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1cc(CSc2nnc(Nc3ccccc3C)[nH]2)no1
InChIKey: QWFBFFLKHCOYBC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 301.38, ALogP 3.45, HBA 6, HBD 2, PSA 79.63, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3ccccc3)[nH]2)cc1
InChIKey: MSCIKZGQDUGLMX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 296.4, ALogP 4.15, HBA 4, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3ccccc3C)[nH]2)cc1
InChIKey: GSJJLAZCTRDKSS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 310.43, ALogP 4.46, HBA 4, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): COc1ccccc1CSc1nnc(Nc2ccc(C)cc2)[nH]1
InChIKey: NBAWRRSKESPCRE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.43, ALogP 4.16, HBA 5, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3ccccc3F)[nH]2)cc1
InChIKey: YYIJNRPVYDYLRE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 314.39, ALogP 4.29, HBA 4, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3ccc(F)c(F)c3)[nH]2)cc1
InChIKey: JCCLYBLQSDKYDK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 332.38, ALogP 4.43, HBA 4, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3ccccn3)[nH]2)cc1
InChIKey: TZZXUFBSLJVBTR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 297.39, ALogP 3.54, HBA 5, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3ccncc3)[nH]2)cc1
InChIKey: RBIHDOVUAYCXNR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 297.39, ALogP 3.54, HBA 5, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Cc1ccc(Nc2nnc(SCC3CCCCC3)[nH]2)cc1
InChIKey: HSCLFMLCXGYQLZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 302.45, ALogP 4.53, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): CC(C)=CCSc1nnc(Nc2ccc(C)cc2)[nH]1
InChIKey: VRBHTWUTRICLSJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 274.39, ALogP 3.92, HBA 4, HBD 2, PSA 53.6, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3csc(C)n3)[nH]2)cc1
InChIKey: UOZJYTRYFBCHCN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 317.44, ALogP 3.91, HBA 6, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3cc(C)on3)[nH]2)cc1
InChIKey: QWHUCUJGEQGJHL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 301.38, ALogP 3.45, HBA 6, HBD 2, PSA 79.63, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3cccs3)[nH]2)cc1
InChIKey: KFNSBLIJMLPHGP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 302.43, ALogP 4.21, HBA 5, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): Clc1ccc(Nc2nnc(SCc3ccccc3)[nH]2)cc1
InChIKey: CLFNJJAUZYKYCJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 316.82, ALogP 4.49, HBA 4, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): Cc1ccccc1CSc1nnc(Nc2ccc(Cl)cc2)[nH]1
InChIKey: QLRRAOOBBNVNNP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 330.84, ALogP 4.8, HBA 4, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): COc1ccccc1CSc1nnc(Nc2ccc(Cl)cc2)[nH]1
InChIKey: APMOPWAIYDLBQX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.84, ALogP 4.5, HBA 5, HBD 2, PSA 62.83, QED 0.64
Compound (SMILES): Fc1ccccc1CSc1nnc(Nc2ccc(Cl)cc2)[nH]1
InChIKey: JPWRGMWKHAEHKC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 334.81, ALogP 4.63, HBA 4, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): Fc1ccc(CSc2nnc(Nc3ccc(Cl)cc3)[nH]2)cc1F
InChIKey: YJFCWNYTKZVLEA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 352.8, ALogP 4.77, HBA 4, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): Clc1ccc(Nc2nnc(SCc3ccccn3)[nH]2)cc1
InChIKey: IKHKTFXDDCKPPU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.81, ALogP 3.89, HBA 5, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Clc1ccc(Nc2nnc(SCc3ccncc3)[nH]2)cc1
InChIKey: JNLUFMFMIAITLU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 317.81, ALogP 3.89, HBA 5, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CCCNc1nc(N(CCO)CCO)nc2c(NCCC)nc(N(CCO)CCO)nc12
InChIKey: SCRCUWPMDRPUKB-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.56, ALogP -0.35, HBA 12, HBD 6, PSA 163.02, QED 0.2
Compound (SMILES): Clc1ccc(Nc2nnc(SCC3CCCCC3)[nH]2)cc1
InChIKey: IKCWOQMEZGBKOA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 322.87, ALogP 4.87, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CC(C)Nc1nc(N(CCO)CCO)nc2c(NC(C)C)nc(N(CCO)CCO)nc12
InChIKey: ROPFQZIIAHWWNL-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 3381 nM (pChEMBL 5.46999979019165)
Descriptors: MW 452.56, ALogP -0.36, HBA 12, HBD 6, PSA 163.02, QED 0.22
Compound (SMILES): CC(C)=CCSc1nnc(Nc2ccc(Cl)cc2)[nH]1
InChIKey: QTUKFPNHGYNUAP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 294.81, ALogP 4.26, HBA 4, HBD 2, PSA 53.6, QED 0.64
Compound (SMILES): Cc1nc(CSc2nnc(Nc3ccc(Cl)cc3)[nH]2)cs1
InChIKey: REUVMANHNAXNOC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 337.86, ALogP 4.26, HBA 6, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): CCCCNc1nc(N(CCO)CCO)nc2c(NCCCC)nc(N(CCO)CCO)nc12
InChIKey: JULBPHOIANSTAP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 2407 nM (pChEMBL 5.619999885559082)
Descriptors: MW 480.61, ALogP 0.43, HBA 12, HBD 6, PSA 163.02, QED 0.16
Compound (SMILES): CCCCNc1nc(NCCO)nc2c(NCCCC)nc(NCCO)nc12
InChIKey: YSZSAMOEPLHXNZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 8655 nM (pChEMBL 5.059999942779541)
Descriptors: MW 392.51, ALogP 1.65, HBA 10, HBD 6, PSA 140.14, QED 0.26
Compound (SMILES): Cc1cc(CSc2nnc(Nc3ccc(Cl)cc3)[nH]2)no1
InChIKey: HBOYMSMNHPPYJJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 321.79, ALogP 3.79, HBA 6, HBD 2, PSA 79.63, QED 0.7
Compound (SMILES): CC(C)CNc1nc(N(CCO)CCO)nc2c(NCC(C)C)nc(N(CCO)CCO)nc12
InChIKey: CZRUEWCXCFNBLZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 480.61, ALogP 0.14, HBA 12, HBD 6, PSA 163.02, QED 0.19
Compound (SMILES): CC(C)(C)Nc1nc(N(CCO)CCO)nc2c(NC(C)(C)C)nc(N(CCO)CCO)nc12
InChIKey: MEXKRNKLNAUNFE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 480.61, ALogP 0.42, HBA 12, HBD 6, PSA 163.02, QED 0.25
Compound (SMILES): CCCCCNc1nc(N(CCO)CCO)nc2c(NCCCCC)nc(N(CCO)CCO)nc12
InChIKey: AYNNPQHOGCKVLD-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 2476 nM (pChEMBL 5.610000133514404)
Descriptors: MW 508.67, ALogP 1.21, HBA 12, HBD 6, PSA 163.02, QED 0.14
Compound (SMILES): CC(C)CCNc1nc(N(CCO)CCO)nc2c(NCCC(C)C)nc(N(CCO)CCO)nc12
InChIKey: ORRUMOVCSSNPRA-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 2136 nM (pChEMBL 5.670000076293945)
Descriptors: MW 508.67, ALogP 0.92, HBA 12, HBD 6, PSA 163.02, QED 0.17
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccccc3)[nH]2)cc1
InChIKey: JVESHYAZMYQQGG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 312.4, ALogP 3.85, HBA 5, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccccc3OC)[nH]2)cc1
InChIKey: GNKKFOKAICLWIY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 342.42, ALogP 3.86, HBA 6, HBD 2, PSA 72.06, QED 0.64
Compound (SMILES): CCC(C)(C)Nc1nc(N(CCO)CCO)nc2c(NC(C)(C)CC)nc(N(CCO)CCO)nc12
InChIKey: KTWKEXBIHBKOTP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.67, ALogP 1.2, HBA 12, HBD 6, PSA 163.02, QED 0.19
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccccc3F)[nH]2)cc1
InChIKey: UBZUXVQIHHRQHG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 330.39, ALogP 3.99, HBA 5, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccc(F)c(F)c3)[nH]2)cc1
InChIKey: SQPPNLAFFBHMTB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 348.38, ALogP 4.13, HBA 5, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): OCCN(CCO)c1nc(NC2CC2)c2nc(N(CCO)CCO)nc(NC3CC3)c2n1
InChIKey: DLLWSTUUSIBHQS-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 7554 nM (pChEMBL 5.119999885559082)
Descriptors: MW 448.53, ALogP -0.85, HBA 12, HBD 6, PSA 163.02, QED 0.21
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccccn3)[nH]2)cc1
InChIKey: VBPOLWXUEVAPAM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 313.39, ALogP 3.24, HBA 6, HBD 2, PSA 75.72, QED 0.68
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccncc3)[nH]2)cc1
InChIKey: XAADYOTWRBKDNL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 313.39, ALogP 3.24, HBA 6, HBD 2, PSA 75.72, QED 0.68
Compound (SMILES): COc1ccc(Nc2nnc(SCC3CCCCC3)[nH]2)cc1
InChIKey: QRZAVCKGFCAJMY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 318.45, ALogP 4.23, HBA 5, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): COc1ccc(Nc2nnc(SCC=C(C)C)[nH]2)cc1
InChIKey: GXENVILYFMNKAL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 290.39, ALogP 3.62, HBA 5, HBD 2, PSA 62.83, QED 0.63
Compound (SMILES): COc1ccc(Nc2nnc(SCc3cc(C)on3)[nH]2)cc1
InChIKey: FSBPBGNXLVBZNI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 317.37, ALogP 3.15, HBA 7, HBD 2, PSA 88.86, QED 0.67
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccccc3)[nH]2)cc1OC
InChIKey: OFJZILFQGXSVMM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 342.42, ALogP 3.86, HBA 6, HBD 2, PSA 72.06, QED 0.64
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccccc3C)[nH]2)cc1OC
InChIKey: HBVGHXDAASJJML-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.45, ALogP 4.17, HBA 6, HBD 2, PSA 72.06, QED 0.62
Compound (SMILES): COc1ccccc1CSc1nnc(Nc2ccc(OC)c(OC)c2)[nH]1
InChIKey: SVBPPCULWIQVTO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.45, ALogP 3.87, HBA 7, HBD 2, PSA 81.29, QED 0.58
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccccc3F)[nH]2)cc1OC
InChIKey: UWPYDBFFBODQBL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 360.41, ALogP 4, HBA 6, HBD 2, PSA 72.06, QED 0.62
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccc(F)c(F)c3)[nH]2)cc1OC
InChIKey: ZEHXHMKMTHWBQY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.4, ALogP 4.14, HBA 6, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): OCCN(CCO)c1nc(NC2CCC2)c2nc(N(CCO)CCO)nc(NC3CCC3)c2n1
InChIKey: PXJLJWNVARANOO-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 1838 nM (pChEMBL 5.739999771118164)
Descriptors: MW 476.58, ALogP -0.07, HBA 12, HBD 6, PSA 163.02, QED 0.22
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccccn3)[nH]2)cc1OC
InChIKey: XIBHPGXOPSUQJK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 343.41, ALogP 3.25, HBA 7, HBD 2, PSA 84.95, QED 0.64
Compound (SMILES): OCCN(CCO)c1nc(NC2CCCC2)c2nc(N(CCO)CCO)nc(NC3CCCC3)c2n1
InChIKey: GZMJMHZPJXZCBZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 279.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 504.64, ALogP 0.71, HBA 12, HBD 6, PSA 163.02, QED 0.21
Compound (SMILES): O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIKey: DDWGQGZPYDSYEL-LSDHHAIUSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 2.72, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): COc1ccc(Nc2nnc(SCc3ccncc3)[nH]2)cc1OC
InChIKey: RLCZVJZYWZGSPD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 343.41, ALogP 3.25, HBA 7, HBD 2, PSA 84.95, QED 0.64
Compound (SMILES): O=C1OC[C@H](Cc2ccc3c(c2)OCO3)/C1=C\c1ccc2c(c1)OCO2
InChIKey: CMJGAYUQSLJSCR-ULIPXBITSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL protease
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 352.34, ALogP 2.94, HBA 6, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): COc1ccc(Nc2nnc(SCC3CCCCC3)[nH]2)cc1OC
InChIKey: UTUOVFSYLPFVFY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 348.47, ALogP 4.24, HBA 6, HBD 2, PSA 72.06, QED 0.73
Compound (SMILES): OCCN(CCO)c1nc(NC2CCCCC2)c2nc(N(CCO)CCO)nc(NC3CCCCC3)c2n1
InChIKey: YEVZTFLETSZDEM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 532.69, ALogP 1.49, HBA 12, HBD 6, PSA 163.02, QED 0.21
Compound (SMILES): COc1ccc(Nc2nnc(SCC=C(C)C)[nH]2)cc1OC
InChIKey: CJLVTRJIXVLQPU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 320.42, ALogP 3.62, HBA 6, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): COc1ccc(Nc2nnc(SCc3csc(C)n3)[nH]2)cc1OC
InChIKey: PXCZJDIODUVODT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.47, ALogP 3.62, HBA 8, HBD 2, PSA 84.95, QED 0.62
Compound (SMILES): COc1ccc(Nc2nnc(SCc3cc(C)on3)[nH]2)cc1OC
InChIKey: CKMXHRNOTVAGKO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 347.4, ALogP 3.15, HBA 8, HBD 2, PSA 98.09, QED 0.63
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(SCc3ccccc3)[nH]2)cc1
InChIKey: UZPAVLYUTWNUSX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 340.41, ALogP 3.63, HBA 6, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(SCc3ccccc3C)[nH]2)cc1
InChIKey: KZOPEWSVPNZBQH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 354.44, ALogP 3.94, HBA 6, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(SCc3ccccc3OC)[nH]2)cc1
InChIKey: BZRABYOGPQHVJS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 370.43, ALogP 3.64, HBA 7, HBD 2, PSA 89.13, QED 0.48
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(SCc3ccccc3F)[nH]2)cc1
InChIKey: ANVOVFUYYIRLNJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 358.4, ALogP 3.77, HBA 6, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(SCc3ccc(F)c(F)c3)[nH]2)cc1
InChIKey: WJUVOKOQWNBXMR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 376.39, ALogP 3.91, HBA 6, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(SCc3ccccn3)[nH]2)cc1
InChIKey: RRZWCHVEMCYHGB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 341.4, ALogP 3.02, HBA 7, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(SCc3ccncc3)[nH]2)cc1
InChIKey: PTHXUNVPFOFZAM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 341.4, ALogP 3.02, HBA 7, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(SCC3CCCCC3)[nH]2)cc1
InChIKey: UCZHLSRSQKTIHN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 346.46, ALogP 4.01, HBA 6, HBD 2, PSA 79.9, QED 0.61
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(SCC=C(C)C)[nH]2)cc1
InChIKey: JCKHDFUGODCIDJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 318.4, ALogP 3.39, HBA 6, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(SCc3csc(C)n3)[nH]2)cc1
InChIKey: VZSYRVYVFRPJRK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 361.45, ALogP 3.39, HBA 8, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(SCc3cc(C)on3)[nH]2)cc1
InChIKey: SNXPIVGONXCXNK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 345.38, ALogP 2.92, HBA 8, HBD 2, PSA 105.93, QED 0.52
Compound (SMILES): c1ccc(CSc2nnc(Nc3ccccc3-c3ccccc3)[nH]2)cc1
InChIKey: ADMIGCHPABJGNF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 358.47, ALogP 5.51, HBA 4, HBD 2, PSA 53.6, QED 0.45
Compound (SMILES): COc1cc2cc(-c3cccc(CN(C)Cc4ccccc4)c3)c(=O)oc2cc1OC
InChIKey: LEKNRHNLBQAACF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.49, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.39
Compound (SMILES): COc1ccc2cc(-c3cccc(CN(C)Cc4ccccc4)c3)c(=O)oc2c1
InChIKey: HKDKMWFYFZIROV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.46, ALogP 5.1, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): Cc1ccccc1CSc1nnc(Nc2ccccc2-c2ccccc2)[nH]1
InChIKey: MEGHOPIQKPOUER-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 372.5, ALogP 5.82, HBA 4, HBD 2, PSA 53.6, QED 0.42
Compound (SMILES): COc1ccc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2c1
InChIKey: IQFPRNPELAMHHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.46, ALogP 5.1, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): COc1ccc2oc(=O)c(-c3cccc(CN(C)Cc4ccccc4)c3)cc2c1
InChIKey: FIEUWEAPAWAGIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.46, ALogP 5.1, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): COc1ccccc1CSc1nnc(Nc2ccccc2-c2ccccc2)[nH]1
InChIKey: KFAWWQVSTXZRSJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 388.5, ALogP 5.52, HBA 5, HBD 2, PSA 62.83, QED 0.41