lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
InChIKey: DSHOYDPDINYHJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.45, ALogP 2.79, HBA 4, HBD 3, PSA 110.52, QED 0.61
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccs2)cc1
InChIKey: JHMZUJGRFILZST-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 341.41, ALogP 1.69, HBA 5, HBD 3, PSA 110.52, QED 0.74
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: SNZSCSKYUIOHAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.37, ALogP 1.68, HBA 6, HBD 3, PSA 128.98, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)CC1
InChIKey: NWVLCTCAXNVSRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.48, ALogP 1.79, HBA 6, HBD 3, PSA 140.06, QED 0.69
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccn2)cc1
InChIKey: MLNGSBPCBLCDLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.35, ALogP 0.99, HBA 5, HBD 3, PSA 123.41, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccn2)cc1
InChIKey: RPNOCIVCNSJCFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 336.37, ALogP 1.03, HBA 5, HBD 3, PSA 123.41, QED 0.73
Compound (SMILES): N[C@H]1Cc2ccccc2N(O)C1=O
InChIKey: HYTRYTZFJVVZAF-ZETCQYMHSA-N
Target: Kynurenine--oxoglutarate transaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6YP21
Assay: Inhibition of human KAT3
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 178.19, ALogP 0.29, HBA 3, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12
InChIKey: DFIVZWWMRMZVLA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type C-raf in presence of 1 mM ATP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.9, ALogP 3.42, HBA 7, HBD 3, PSA 127.07, QED 0.49
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: OVJBNYKNHXJGSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.52, ALogP 3.99, HBA 7, HBD 3, PSA 90.99, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 615.49, ALogP 4.77, HBA 6, HBD 2, PSA 133.99, QED 0.31
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: XUPJXTGHHHIDNH-WVBUVRCRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 600.6, ALogP 4.68, HBA 6, HBD 3, PSA 101.65, QED 0.32
Compound (SMILES): CC(C)(C)c1ccnc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: BXBKECSXPXOHQB-IBZMOEQTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 601.58, ALogP 4.08, HBA 7, HBD 3, PSA 114.54, QED 0.32
Compound (SMILES): CC(C)(O)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: IWBWMEKXFWHGKV-YWMUFLPLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 602.57, ALogP 3.61, HBA 7, HBD 4, PSA 121.88, QED 0.27
Compound (SMILES): CC(C)(CO)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: RUMOYGYSWPCFLL-WVBUVRCRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 616.6, ALogP 3.66, HBA 7, HBD 4, PSA 121.88, QED 0.25
Compound (SMILES): CC1(C)OCc2ccc(CN[C@H]3CS(=O)(=O)C[C@@H](Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)[C@@H]3O)cc21
InChIKey: OZOLBCYZUXLXMZ-WVBUVRCRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 614.58, ALogP 4.15, HBA 7, HBD 3, PSA 110.88, QED 0.32
Compound (SMILES): Nc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc1OC(C(F)(F)F)C(F)(F)F
InChIKey: OCEZDSXYNMWVGV-AZOIQLNYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 628.49, ALogP 4.28, HBA 7, HBD 3, PSA 110.88, QED 0.3
Compound (SMILES): CC(C)(C)Cn1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)cn1
InChIKey: AZZAPLDRNFVCMT-SYNHAJSKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 604.59, ALogP 3.63, HBA 8, HBD 3, PSA 119.47, QED 0.31
Compound (SMILES): CC(C)(C)Cc1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)no1
InChIKey: JMAIWRCWOGUIRQ-VOWSPCBNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 605.57, ALogP 3.96, HBA 8, HBD 3, PSA 127.68, QED 0.3
Compound (SMILES): CC(=O)c1c(O)c2ccccc2oc1=O
InChIKey: UTZHUXAPJIBIBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: VCLQAHLNTRBSNX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells in presence of 0.5% human serum albumin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: YMSMSUFAXNUPLK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells in presence of 0.5% human serum albumin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: PCMUEDIHLGLRQZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.52, ALogP 4.09, HBA 6, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: WYTXJLWGOIYXTG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.54, ALogP 4.76, HBA 6, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): CCCN1CCC(c2ccc(Cl)cc2)CC1
InChIKey: VJMHFTWPTBTXRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Displacement of [3H]-Ro 16-6491 from MAO-B receptor in rat cerebral cortex
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 237.77, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity against rat S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity against rat S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 37999.7 nM (pChEMBL 4.420000076293945)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): COc1ccc(Cc2cccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: PCAUEUWLOMHNGF-VLQCVTHLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture before addition of BFC substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.43, ALogP 1.46, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): CCc1ccc(Cc2cccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: QFTZJLCYYMSCKG-TWGBQZSLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture before addition of BFC substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.46, ALogP 2.02, HBA 4, HBD 4, PSA 80.92, QED 0.66
Compound (SMILES): OC[C@H]1C[C@@H](c2cccc(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZXMWWEOFNKCIIA-LILXYRQWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture before addition of BFC substrate by fluorometric assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 368.47, ALogP 2.33, HBA 4, HBD 4, PSA 80.92, QED 0.65
Compound (SMILES): CCc1ccc(Cc2ccc(OC)c([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: RAYPQIFWKYQIKX-HTKBXHQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture before addition of BFC substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.49, ALogP 2.03, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): CCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OODHRJXTEITBEQ-JQGGBATGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture before addition of BFC substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.52, ALogP 2.42, HBA 5, HBD 4, PSA 90.15, QED 0.57
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIKey: WKVPTVMGLXDFTB-OTBWLPETSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture before addition of BFC substrate by fluorometric assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 416.51, ALogP 2.04, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): CCc1ccc(Cc2cc([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIKey: YBDASUYOOMCJRA-ASDZUOGYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture before addition of BFC substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.51, ALogP 1.14, HBA 7, HBD 5, PSA 119.61, QED 0.45
Compound (SMILES): COC(=O)C1(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: VEBNYMXKXIIGFX-KBXRYBNXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 11610 nM (pChEMBL 4.929999828338623)
Descriptors: MW 530.48, ALogP 1.12, HBA 12, HBD 6, PSA 200.28, QED 0.13
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: YAXTXMBBIHBGPZ-ZBBBDWFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 566.52, ALogP 2.95, HBA 12, HBD 5, PSA 189.28, QED 0.12
Compound (SMILES): CCCCOC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1
InChIKey: QWHMMEKTFNJGTI-GNBMGSNXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 594.57, ALogP 4.03, HBA 11, HBD 6, PSA 200.28, QED 0.08
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)cc3)Oc3cc(O)c4c(c3[C@@]12O)O[C@H](c1ccc(O)cc1)CC4
InChIKey: KVPJDVHJFGPPAB-XOHQIPOJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 13170 nM (pChEMBL 4.880000114440918)
Descriptors: MW 542.5, ALogP 3.99, HBA 10, HBD 6, PSA 166.14, QED 0.22
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O
InChIKey: KJXSIXMJHKAJOD-HUUCEWRRSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 320.25, ALogP 0.89, HBA 8, HBD 6, PSA 147.68, QED 0.42
Compound (SMILES): CC(C)CC(=O)OC(C(=O)O)C(C)C
InChIKey: SOJFCTIYHPWXGZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 14280 nM (pChEMBL 4.840000152587891)
Descriptors: MW 202.25, ALogP 1.68, HBA 3, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CNC(=O)C(CCc1ccccc1)NC(=O)C(CC(=O)NO)CC(C)C
InChIKey: FQRZOEBSTPAQBJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 363.46, ALogP 1.41, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): c1ccc(C2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)nc1
InChIKey: KLHCFRHKLZKQGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.58, ALogP 2.97, HBA 8, HBD 0, PSA 57.62, QED 0.76
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: GPCRScan assay: inhibition of Alpha1D
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 526.63, ALogP 5.66, HBA 5, HBD 1, PSA 89.9, QED 0.39
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: ZPCWMLZBHFMKBB-WIIGKZCBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.64, ALogP 6.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: QYVVCFMMYFTOBF-WIIGKZCBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.64, ALogP 6.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): c1cc2c(cc1CNc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)OCO2
InChIKey: JSKRFEDZROYDSL-IHTKTJBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 444.62, ALogP 5.89, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)c1
InChIKey: VADMXSBIVTVLGD-KJYTXNCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 416.61, ALogP 5.78, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): c1cc2c(cc1CNc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CC1)CC4)OCO2
InChIKey: KSWCUTKFCRESFR-KSCKTEMCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 430.59, ALogP 5.5, HBA 4, HBD 1, PSA 33.73, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: ZONATBMJYVOZDG-KJYTXNCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.61, ALogP 6.07, HBA 4, HBD 1, PSA 58.41, QED 0.43
Compound (SMILES): Oc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ORKGKDBXZFOPEH-DKRHUIDYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Oc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: SICNKSFIKGNNPV-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Oc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: QYMIRKJXTGMTBG-KJYTXNCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Oc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: QSRWHYLXJPFUJI-VXQMPNGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.58, ALogP 5.47, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): Oc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)c1
InChIKey: AKXJCYPYNHMHEQ-WYMJOSIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 402.58, ALogP 5.47, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): Oc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: JAMOJAWCNGJKHW-WYMJOSIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 402.58, ALogP 5.47, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NCc2cccc(O)c2)cc13
InChIKey: PIWYCCOPQBGXEH-QPTUXGOLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 362.52, ALogP 4.69, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: PDSP Secondary Binding target: CHRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 846.35 nM (pChEMBL 6.070000171661377)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): Cc1csc(N(C)C(=O)CSc2ccc(-c3ccccc3)nn2)n1
InChIKey: POKKSIROKFEGGD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.48, ALogP 3.66, HBA 6, HBD 0, PSA 58.98, QED 0.65
Compound (SMILES): Cc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CC2)n1
InChIKey: DPONSKCACOZTGN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.51, ALogP 4.2, HBA 6, HBD 0, PSA 58.98, QED 0.6
Compound (SMILES): N[C@@H]1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: WLJWSUVXFQUAHY-JYVXZMADSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.39, ALogP 1.94, HBA 5, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): N[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: ZLDXTUTZYPVCKG-VPMLRQHESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.83, ALogP 2.59, HBA 5, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): N[C@@H]1CCCN(c2c(Br)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: PYWZTKODXYPZLR-VPMLRQHESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.28, ALogP 2.7, HBA 5, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: GJSKIXCETHIGQQ-JYVXZMADSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.41, ALogP 1.95, HBA 6, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): CCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: YPGUAMCIYVJFOJ-OJLMPMFISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 347.44, ALogP 2.34, HBA 6, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): CC(C)COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: FBEUTZRQCSCWQM-SLVCOGOPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.49, ALogP 2.97, HBA 6, HBD 2, PSA 84.66, QED 0.77
Compound (SMILES): CC(C)Oc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: ULMRMVZQMKZWKJ-MLJKTZRHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 361.47, ALogP 2.73, HBA 6, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccncc2)C1
InChIKey: HPGYBULDKFXBFU-QJISPJEISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.47, ALogP 3, HBA 6, HBD 2, PSA 88.32, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn A using ATP preincubated with compound for 5 mins measured after 10 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ZVVZHSQXKXOTQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 364.42, ALogP 1.32, HBA 5, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)=NCC2
InChIKey: STVYJCDTYMALCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 346.41, ALogP 1.74, HBA 5, HBD 1, PSA 90.98, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)NCC2
InChIKey: ILYZTAPALYJTGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.42, ALogP 1.59, HBA 5, HBD 2, PSA 90.65, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2
InChIKey: HSQVOQSOKMWWKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 427.5, ALogP 0.5, HBA 6, HBD 2, PSA 142.02, QED 0.71
Compound (SMILES): COc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: NKOKQAGHHDCNEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 334.4, ALogP 1.32, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): CCOc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: HUTCTQGBOFUZJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 348.42, ALogP 1.71, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): CCCOc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JQKUUTIDLBKUHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 362.45, ALogP 2.1, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCc2cccc(O)c2)cc1
InChIKey: WBMSDTCLWXOAMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 320.37, ALogP 1.01, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: RZQVMYVIRNCVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 316.38, ALogP 1.74, HBA 4, HBD 1, PSA 81.75, QED 0.94
Compound (SMILES): CCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: RUQPWGQOABAKNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 330.41, ALogP 2.13, HBA 4, HBD 1, PSA 81.75, QED 0.93
Compound (SMILES): CCCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: JZLBHEVJRGBJFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 344.44, ALogP 2.52, HBA 4, HBD 1, PSA 81.75, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCc3cc(O)ccc32)cc1
InChIKey: BSQSUGPHNSATLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 302.36, ALogP 1.43, HBA 4, HBD 2, PSA 92.75, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: AWTVGRZDCSRRQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 318.4, ALogP 1.58, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): CCOc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: AUFUQBMVEMXWGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 332.43, ALogP 1.97, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): CCCOc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: LCSOKKPGIKPBDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 346.45, ALogP 2.36, HBA 4, HBD 2, PSA 81.42, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C2NCCc3cc(O)ccc32)cc1
InChIKey: UCPBPGUNLAWUOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 304.37, ALogP 1.27, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: VCPPWFUNSXHCTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 397.48, ALogP 0.49, HBA 5, HBD 2, PSA 132.79, QED 0.77
Compound (SMILES): CCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: ULDIKWJEEXBIOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.51, ALogP 0.88, HBA 5, HBD 2, PSA 132.79, QED 0.75
Compound (SMILES): CCCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: WDZMJMVYJWIEAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 425.53, ALogP 1.27, HBA 5, HBD 2, PSA 132.79, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C2c3ccc(O)cc3CCN2S(N)(=O)=O)cc1
InChIKey: IMCCJXZOAPRMSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.45, ALogP 0.19, HBA 5, HBD 3, PSA 143.79, QED 0.69
Compound (SMILES): COc1ccc2c(c1)N(O)C(=O)[C@@H](N)C2
InChIKey: DTOYJWLYYMSLDG-QMMMGPOBSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 208.22, ALogP 0.3, HBA 4, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 uM
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CC[C@H](CC1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: BPVKTBUBZOBDHE-QTWGFKIWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Chicken liver
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471.52, ALogP 1.48, HBA 9, HBD 7, PSA 205.58, QED 0.26
Compound (SMILES): CC[C@@H](CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UWJVCMUANRKMFF-NHYWBVRUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Chicken liver
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.5, ALogP 1.77, HBA 9, HBD 6, PSA 205.91, QED 0.3
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AQSAVWDCKRXSBP-QGTPRVQTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 357.48, ALogP 3.15, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O
InChIKey: ABBSOQIXYPZCKO-JBLDHEPKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 281.38, ALogP 1.93, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: NQEXNUZFXBFSAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.09, ALogP 6.21, HBA 6, HBD 1, PSA 75.55, QED 0.37
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: IPVDZHXIOYMFOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.68, ALogP 5.84, HBA 6, HBD 1, PSA 90.11, QED 0.4
Compound (SMILES): O=C(O)C(F)(F)F.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: LFBROBFDCPLXOA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 648.76, ALogP 5.79, HBA 8, HBD 2, PSA 102.2, QED 0.16
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)Nc4ccccc4)nn3c2)c1
InChIKey: ZHQQAUZUCZADLB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.54, ALogP 3.51, HBA 7, HBD 3, PSA 130.38, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCc4ccccc4)nn3c2)c1
InChIKey: VZNIRAZUNUQBIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 479.57, ALogP 3.19, HBA 7, HBD 3, PSA 130.38, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4ccccc4)nn3c2)c1
InChIKey: WCZUQCRTCZORNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.59, ALogP 3.23, HBA 7, HBD 3, PSA 130.38, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: GABNZMRCOCJMDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.6, ALogP 2.84, HBA 9, HBD 3, PSA 156.41, QED 0.34
Compound (SMILES): CN(C)C(=O)CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: RXGDQEJCSZROIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.55, ALogP 1.08, HBA 8, HBD 3, PSA 150.69, QED 0.48
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4cccn4)nn3c2)c1
InChIKey: KFYHKGHTVWFWKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.56, ALogP 1.89, HBA 9, HBD 3, PSA 148.2, QED 0.36
Compound (SMILES): Cc1nc(CCNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)cs1
InChIKey: GUXYVZVGGMEFRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.64, ALogP 3, HBA 9, HBD 3, PSA 143.27, QED 0.34
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4cnccn4)nn3c2)c1
InChIKey: XXTRABUBNQCLAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 495.57, ALogP 2.02, HBA 9, HBD 3, PSA 156.16, QED 0.35
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4nnc(C5CC5)o4)nn3c2)c1
InChIKey: FPXFSAATUVYBTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.6, ALogP 2.49, HBA 10, HBD 3, PSA 169.3, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4nnc(C5CC5)n4)nn3c2)c1
InChIKey: CTMJHHLZQLYKLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 525.6, ALogP 1.55, HBA 11, HBD 3, PSA 173.98, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCCn4nnc(C5CC5)n4)nn3c2)c1
InChIKey: KWIPWMYEDATTRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 539.63, ALogP 1.94, HBA 11, HBD 3, PSA 173.98, QED 0.27
Compound (SMILES): CNC(=O)CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: JNHDBBKZWUWKLB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.52, ALogP 0.74, HBA 8, HBD 4, PSA 159.48, QED 0.42
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1
InChIKey: PVOKBUZWKYUCKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 500.59, ALogP 1.61, HBA 8, HBD 3, PSA 150.69, QED 0.47