lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: FOEQHKOSOICMEF-QIELNMHASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using AAPV-pNA as substrate preincubated for 15 mins followed by substrate addition and measured every 15 secs for 5 mins
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 601.68, ALogP 5.98, HBA 7, HBD 2, PSA 123.27, QED 0.3
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)C2CCCCC2)CC[C@@]3(O)[C@H]1C5
InChIKey: UBVJHEKMLKBDNQ-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 11.54 nM (pChEMBL 7.940000057220459)
Descriptors: MW 438.57, ALogP 2.8, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)C2C4CC6CC(C4)CC2C6)CC[C@@]3(O)[C@H]1C5
InChIKey: LYUKLDQOCSAAMK-OIABEBCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 490.64, ALogP 3.29, HBA 5, HBD 3, PSA 82.03, QED 0.56
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: ZLHDSOVTSCMPOY-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 572.44, ALogP 3.44, HBA 5, HBD 2, PSA 71.03, QED 0.42
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-FSTJURTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccccc2I)CC[C@@]3(O)[C@H]1C5
InChIKey: HHORYSZRGCFXKS-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc(I)cc2)CC[C@@]3(O)[C@H]1C5
InChIKey: ZISOIKOPLKBFRV-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(F)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: ZEFHXWPNPMUZMJ-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 450.51, ALogP 2.67, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(Cl)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: HRVGWDUFZULIOB-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 466.96, ALogP 3.18, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(Br)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: YJXXUPOFOPPAEH-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 511.42, ALogP 3.29, HBA 5, HBD 3, PSA 82.03, QED 0.55
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIKey: ICTZOEZBPMQWSH-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 432.52, ALogP 2.53, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(C)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: HFODSDRCVJYFFV-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 446.55, ALogP 2.84, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(C(F)(F)F)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: GVNPFGAZPGVTKN-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 500.52, ALogP 3.55, HBA 5, HBD 3, PSA 82.03, QED 0.56
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(OC)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: WVTVPYABMLYHBG-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 462.55, ALogP 2.54, HBA 6, HBD 3, PSA 91.26, QED 0.59
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(N)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: ANIPKBHQLXNORM-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 447.54, ALogP 2.11, HBA 6, HBD 4, PSA 108.05, QED 0.42
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(N(C)C)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: XHAMWGGTNUZLED-RDGDOILBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 475.59, ALogP 2.6, HBA 6, HBD 3, PSA 85.27, QED 0.58
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(O)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: CXONYIWQLLTLGQ-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 448.52, ALogP 2.24, HBA 6, HBD 4, PSA 102.26, QED 0.54
Compound (SMILES): C=CC[C@@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-CQSZACIVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]R-(-)-14 from human FLAG-tagged alpha1 GABA A receptor expressed in HEK293S cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): C=CC[C@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Activation of human alpha1beta3gamma2L GABA A receptor expressed in HEK293 cells assessed as increase in [3H]muscimol binding by scintillation counting assay
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): C=CCC1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]pTFD-di-iPr-BnOH labelling of GABAA alpha1beta3gamma2L (unknown origin) expressed in Xenopus laevis oocytes assessed as reduction in photoincorporation at beta subunit measured after 30 mins in presence of GABA by liquid scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccccc32)cc(OC)c1O
InChIKey: YSERLISPSDGHNH-GHXNOFRVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.31, ALogP 2.9, HBA 4, HBD 2, PSA 67.79, QED 0.85
Compound (SMILES): O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O.[Na+].[Na+]
InChIKey: RJQJJFLJOIQNJX-DEHVKTTJSA-L
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.34, ALogP -0.09, HBA 10, HBD 5, PSA 172.08, QED 0.4
Compound (SMILES): COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LGTSOSBLPBFOHW-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 443.4, ALogP 1.22, HBA 12, HBD 3, PSA 150.08, QED 0.51
Compound (SMILES): O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.[Na+].[Na+]
InChIKey: ZDDJRBHUFZCORZ-JQCMHQHXSA-L
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A3AR
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.79, ALogP 0.56, HBA 10, HBD 5, PSA 172.08, QED 0.31
Compound (SMILES): COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XOTIHNLKQLTTCS-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A3AR
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.84, ALogP 1.87, HBA 12, HBD 3, PSA 150.08, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UDNKBMZDLBECOT-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.9, ALogP 2.65, HBA 12, HBD 3, PSA 150.08, QED 0.32
Compound (SMILES): O=P(OCCc1ccccc1)(OCCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: OTHYPMJSIQGIKM-BQOYKFDPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 658.09, ALogP 5.1, HBA 12, HBD 3, PSA 150.08, QED 0.12
Compound (SMILES): CCOC(=O)CNP(=O)(NCC(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: LFRLQLBNARWMHE-RCAWKPMRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 620, ALogP 0.88, HBA 14, HBD 5, PSA 208.28, QED 0.11
Compound (SMILES): OCC(Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UPNRHMKJJKJRCL-JJPFLPBXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 435.87, ALogP 0.11, HBA 10, HBD 5, PSA 145.78, QED 0.33
Compound (SMILES): O=P([O-])([O-])OCC(Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[Na+].[Na+]
InChIKey: CAPDCXKPTQHDMA-GNIAVPHASA-L
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 515.85, ALogP 0.22, HBA 11, HBD 6, PSA 192.31, QED 0.17
Compound (SMILES): COP(=O)(OC)OCC(Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LLJMNTGWQPBLOV-UEXBNONGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 543.9, ALogP 1.53, HBA 13, HBD 4, PSA 170.31, QED 0.2
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GYWXTRVEUURNEW-TVDBPQCTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): COP(=O)(OC)O[C@@H]1CCC[C@H]1Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FDUIENWUDICKHK-XULTWRPTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.84, ALogP 0.84, HBA 13, HBD 4, PSA 170.31, QED 0.3
Compound (SMILES): O=P([O-])([O-])O[C@@H]1CCC[C@H]1Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[Na+].[Na+]
InChIKey: XRUILILXUNRKIZ-JXEAVRJASA-L
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.79, ALogP -0.47, HBA 11, HBD 6, PSA 192.31, QED 0.24
Compound (SMILES): CCC1COc2c(N3CCCC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: AQFXWTYTJAHYTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 461.61, ALogP 4.64, HBA 5, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): CCC1COc2c(N3CCN(C)CC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23.Cl
InChIKey: LWZPALMHAHIKPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 490.65, ALogP 3.8, HBA 6, HBD 1, PSA 66.81, QED 0.71
Compound (SMILES): C[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-GFCCVEGCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): C[C@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-TWLOVUBOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): C[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-HDDXYUSQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC[C@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-HHUAMSDTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CC[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-IEEVTGIFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
InChIKey: LOXUZEQLPYVKQR-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 468.58, ALogP 2.43, HBA 5, HBD 2, PSA 123.13, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc2c3c([nH]c2c1)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: YXSHPPFCJPOWHN-QZTJIDSGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 468.58, ALogP 2.43, HBA 5, HBD 2, PSA 123.13, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(Cl)cccc4c3C2)CC1
InChIKey: GPRFWQGDRLPCOZ-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 424.93, ALogP 3.68, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): Cc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: DKGVOSFCHAMVHO-QZTJIDSGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 404.51, ALogP 3.34, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)CC1
InChIKey: AQGUNNOFRISWLL-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 469.38, ALogP 3.79, HBA 3, HBD 2, PSA 88.99, QED 0.72
Compound (SMILES): N#Cc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: GGFOMXPLOGYLIO-QZTJIDSGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 415.5, ALogP 2.9, HBA 4, HBD 2, PSA 112.78, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(C(F)(F)F)cccc4c3C2)CC1
InChIKey: YRLSAGVJGNJNON-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 458.48, ALogP 4.05, HBA 3, HBD 2, PSA 88.99, QED 0.73
Compound (SMILES): COc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: ZJIQEAXGKFPTII-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q3ZKN1
Assay: Inhibition of dog recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 420.51, ALogP 3.04, HBA 4, HBD 2, PSA 98.22, QED 0.79
Compound (SMILES): CSc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: IAKLMYSRERBHEH-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 436.58, ALogP 3.75, HBA 4, HBD 2, PSA 88.99, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(OC(F)(F)F)cccc4c3C2)CC1
InChIKey: VGFYFZDIJPOBAY-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 474.48, ALogP 3.93, HBA 4, HBD 2, PSA 98.22, QED 0.7
Compound (SMILES): CCOc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: SPHFEUCZJLRVNK-QZTJIDSGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 434.54, ALogP 3.43, HBA 4, HBD 2, PSA 98.22, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: VXPOIFZDIIJPQO-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 468.58, ALogP 2.43, HBA 5, HBD 2, PSA 123.13, QED 0.71
Compound (SMILES): CC(C)N(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccccn1
InChIKey: WHQXEGKAFBEKSG-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.49, ALogP 3.87, HBA 4, HBD 0, PSA 59.5, QED 0.8
Compound (SMILES): CC1(C)C=Cc2cc(CN(C3CC3)S(=O)(=O)c3ccccn3)ccc2O1
InChIKey: FFAQNYPANGXQNM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.47, ALogP 3.62, HBA 4, HBD 0, PSA 59.5, QED 0.81
Compound (SMILES): CC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccccn1
InChIKey: UHOZWOWPCJHMBX-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.52, ALogP 4.11, HBA 4, HBD 0, PSA 59.5, QED 0.75
Compound (SMILES): CC1(C)C=Cc2cc(CN(CC3CC3)S(=O)(=O)c3ccccn3)ccc2O1
InChIKey: SFUURBFVCGXYBS-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.5, ALogP 3.87, HBA 4, HBD 0, PSA 59.5, QED 0.76
Compound (SMILES): CC1(C)C=Cc2cc(CN(C3CCC3)S(=O)(=O)c3ccccn3)ccc2O1
InChIKey: RDHRAJMZQMVUKQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.5, ALogP 4.01, HBA 4, HBD 0, PSA 59.5, QED 0.78
Compound (SMILES): CC1(C)C=Cc2cc(CN(C3CCCC3)S(=O)(=O)c3ccccn3)ccc2O1
InChIKey: MGTMVSVKJBOHDN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.53, ALogP 4.4, HBA 4, HBD 0, PSA 59.5, QED 0.75
Compound (SMILES): COc1cc(CN(C(C)C)S(=O)(=O)c2ccccn2)cc2c1OC(C)(C)C=C2
InChIKey: LREPTZOCUMWFMS-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.52, ALogP 3.87, HBA 5, HBD 0, PSA 68.73, QED 0.73
Compound (SMILES): CC(C)CN(Cc1cc(O)c2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccccn1
InChIKey: UQCRJDFPXKEMNK-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.52, ALogP 3.82, HBA 5, HBD 1, PSA 79.73, QED 0.79
Compound (SMILES): CC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccncc1
InChIKey: KZPWYOILXQKXHH-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.52, ALogP 4.11, HBA 4, HBD 0, PSA 59.5, QED 0.75
Compound (SMILES): CC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1nccn1C
InChIKey: FAWWCCJOYMOACZ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.52, ALogP 3.45, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1nccs1
InChIKey: UNYRZPMXPQOISN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.55, ALogP 4.17, HBA 5, HBD 0, PSA 59.5, QED 0.74
Compound (SMILES): CC(C)CN(Cc1cc(O)c2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccncc1
InChIKey: NJOAQZNAGFIDRV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 CH1 domain-mediated HIF1 transcriptional activity in human LN229-V6R cells assessed as reduction in luciferase activity incubated for 1 hr under normoxia followed by 24 hrs under hypoxia by reporter gene assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.52, ALogP 3.82, HBA 5, HBD 1, PSA 79.73, QED 0.79
Compound (SMILES): CCOc1ccc(Nc2c(C)c(N[C@@H]3CCCNC3)nc3ccnn23)cc1
InChIKey: WJOUGMPFYANZMI-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.47, ALogP 3.34, HBA 7, HBD 3, PSA 75.51, QED 0.62
Compound (SMILES): CCc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1ccccc1Cl
InChIKey: GEGHZQQXQVCRQJ-HDJSIYSDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.92, ALogP 4.37, HBA 6, HBD 3, PSA 80.27, QED 0.61
Compound (SMILES): Cc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1ccccc1Cl
InChIKey: DFFKHQMOSUXPAS-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.89, ALogP 4.12, HBA 6, HBD 3, PSA 80.27, QED 0.64
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccccc3Cl)n3nccc3n2)CC1
InChIKey: FISPOMCKBOYLEG-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 356.86, ALogP 3.81, HBA 6, HBD 3, PSA 80.27, QED 0.66
Compound (SMILES): Cc1nc2ccc(Nc3c(C)c(N[C@H]4CCCNC4)nc4ccnn34)cc2s1
InChIKey: MHAZFQTWVWWROD-HNNXBMFYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MAPKAP-K2 in THP1 cells assessed as inhibition of LPS-induced TNFalpha production incubated 1 hr prior to LPS challenge measured 18 hrs post LPS challenge by HTRF assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 393.52, ALogP 3.86, HBA 8, HBD 3, PSA 79.17, QED 0.49
Compound (SMILES): Cc1c(N[C@H]2CCCNC2)nc2ccnn2c1Nc1ccc(C(=O)NC2CCCC2)cc1
InChIKey: NSKVOJSVXKFYHW-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 433.56, ALogP 3.62, HBA 7, HBD 4, PSA 95.38, QED 0.47
Compound (SMILES): CC(=O)c1ccc(-c2ccc(Nc3c(C)c(N[C@H]4CCCNC4)nc4ccnn34)cc2)s1
InChIKey: LCYDFIUWKWJIDS-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 446.58, ALogP 4.88, HBA 8, HBD 3, PSA 83.35, QED 0.37
Compound (SMILES): Cc1c(N[C@H]2CCCNC2)nc2ccnn2c1Nc1ccc2c(cnn2C)c1
InChIKey: DMBVYCDISNAJPU-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 376.47, ALogP 2.83, HBA 8, HBD 3, PSA 84.1, QED 0.51
Compound (SMILES): Cc1c(N[C@H]2CCCNC2)nc2ccnn2c1Nc1ccc(OCCN2CCOCC2)cc1
InChIKey: LYSVMDJSAMSOKD-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 451.58, ALogP 2.66, HBA 9, HBD 3, PSA 87.98, QED 0.48
Compound (SMILES): CCOc1cccc(Nc2c(C)c(N[C@H]3CC[C@H](N)CC3)nc3ccnn23)c1
InChIKey: QNBSVVQYYNTNTN-WKILWMFISA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.5, ALogP 3.86, HBA 7, HBD 3, PSA 89.5, QED 0.6
Compound (SMILES): CCOC(=O)c1cccc(Nc2c(C)c(N[C@H]3CC[C@H](N)CC3)nc3ccnn23)c1
InChIKey: JRYNLODJMAKSHC-QAQDUYKDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 408.51, ALogP 3.64, HBA 8, HBD 3, PSA 106.57, QED 0.53
Compound (SMILES): Cc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1cccc(OCc2ccccc2)c1
InChIKey: PBNSIICXVJCCNA-MEMLXQNLSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.57, ALogP 5.04, HBA 7, HBD 3, PSA 89.5, QED 0.37
Compound (SMILES): COCCOc1ccc(Nc2c(C)c(N[C@H]3CCCNC3)nc3ccnn23)cc1
InChIKey: JPEZXBCEWYKFBS-KRWDZBQOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MAPKAP-K2 in THP1 cells assessed as inhibition of LPS-induced TNFalpha production incubated 1 hr prior to LPS challenge measured 18 hrs post LPS challenge by HTRF assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.5, ALogP 2.97, HBA 8, HBD 3, PSA 84.74, QED 0.5
Compound (SMILES): Cc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1ccc(OCc2ccccc2)cc1
InChIKey: GCZMDRRRHDHAKX-MEMLXQNLSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 442.57, ALogP 5.04, HBA 7, HBD 3, PSA 89.5, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(Nc2c(C)c(N[C@H]3CC[C@H](N)CC3)nc3ccnn23)cc1
InChIKey: HKASKRDXOJLTOA-QAQDUYKDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.51, ALogP 3.64, HBA 8, HBD 3, PSA 106.57, QED 0.53
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(NCc3ccccc3)n3nccc3n2)CC1
InChIKey: QWQBUHHFXHTFDX-WKILWMFISA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.44, ALogP 3.02, HBA 6, HBD 3, PSA 80.27, QED 0.67
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(NCC3CCCCC3)n3nccc3n2)CC1
InChIKey: FPYUGZDITUVTSF-WKILWMFISA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.49, ALogP 3.4, HBA 6, HBD 3, PSA 80.27, QED 0.78
Compound (SMILES): CC(C)CCNc1cc(N[C@H]2CC[C@H](N)CC2)nc2ccnn12
InChIKey: CVVSJBKXLVKCAB-HDJSIYSDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 316.45, ALogP 2.87, HBA 6, HBD 3, PSA 80.27, QED 0.76
Compound (SMILES): CCc1c(NC2CCCNC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: JABUMBYVIQWISU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 388.88, ALogP 3.99, HBA 6, HBD 3, PSA 66.28, QED 0.62
Compound (SMILES): Cc1c(NC2CCCNC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: CKAYFBSKGOPXBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 374.85, ALogP 3.74, HBA 6, HBD 3, PSA 66.28, QED 0.65
Compound (SMILES): CCOc1ccc(Nc2c(C)c(O[C@H]3CC[C@H](N)CC3)nc3ccnn23)cc1
InChIKey: OGBIZPXCOXJIAZ-RZDIXWSQSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 381.48, ALogP 3.83, HBA 7, HBD 2, PSA 86.7, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2c(C)c(N[C@H]3CCCNC3=O)nc3ccnn23)cc1
InChIKey: RDMUJEKAQCETGY-INIZCTEOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 2.87, HBA 7, HBD 3, PSA 92.58, QED 0.61
Compound (SMILES): CCOc1ccc(Nc2c(C)c(N(C)C3CCCNC3)nc3ccnn23)cc1
InChIKey: MQDBEPPETPSXJD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 380.5, ALogP 3.37, HBA 7, HBD 2, PSA 66.72, QED 0.68
Compound (SMILES): CCOc1ccc(Nc2c(C)c(NC3CCCNC3)nc3ccnn23)cc1
InChIKey: WJOUGMPFYANZMI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.47, ALogP 3.34, HBA 7, HBD 3, PSA 75.51, QED 0.62
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: NTFOSUUWGCDXEF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.41, ALogP 3.82, HBA 4, HBD 1, PSA 77.98, QED 0.73
Compound (SMILES): CC(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: SKGAUOWBHQMZOB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 267.33, ALogP 2.33, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): CCC(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: JBKXXMSSWRLLLV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 281.36, ALogP 2.72, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): CC(C)C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: QFVWNWUBYUMAPA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using androstenedione substrate
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 295.39, ALogP 2.96, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=C1CCc2cc(C(C3CC3)n3ccnc3)cc3c2N1CC3
InChIKey: CPGZFWITSZFDAF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone substrate
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 293.37, ALogP 2.72, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=C1CCc2cc(C(C3CCC3)n3ccnc3)cc3c2N1CC3
InChIKey: VLMXTDCZRRXWOY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 307.4, ALogP 3.11, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): C=C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: AHCDMEKROUDJMW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 265.32, ALogP 2.24, HBA 3, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): O=C1CCc2cc(C(c3ccccc3F)n3ccnc3)cc3c2N1CC3
InChIKey: NHDZFIXJLJTCML-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 347.39, ALogP 3.5, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): O=C1CCc2cc(C(c3cccc(F)c3)n3ccnc3)cc3c2N1CC3
InChIKey: VEXPHGLFRIHIPQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.39, ALogP 3.5, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): O=C1CCc2cc(C(c3ccc(F)cc3)n3ccnc3)cc3c2N1CC3
InChIKey: FXSNFIGIQZPGPG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.39, ALogP 3.5, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): COc1cccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)c1
InChIKey: QWICOJSARXCURX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.43, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): COc1ccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1
InChIKey: DUGRTHFSQYWGTH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.43, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): N#Cc1cccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)c1
InChIKey: BODHDTKMCNGJSG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.41, ALogP 3.23, HBA 4, HBD 0, PSA 61.92, QED 0.73