lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-JRFVFWCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-GMKZXUHWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZAAVDSHTZRRHIN-MZYLBHOOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1
InChIKey: UDIQMHOHOCRKGM-CTNGQTDRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 486.03, ALogP 2.41, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQDQWKMHQLOKBQ-CTNGQTDRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 488.05, ALogP 2.65, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-AQNXPRMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-VAMGGRTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-QRVBRYPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 154.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC[C@@H]1C[C@@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-GUDVDZBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 310.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: OMDLVUGUASZVGG-IZZNHLLZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 612.14, ALogP 4.96, HBA 6, HBD 1, PSA 90.39, QED 0.48
Compound (SMILES): C[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAMNDFFLOPYHJZ-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.63
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LZCMGTZILVEQAQ-XZOQPEGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 542.14, ALogP 3.97, HBA 6, HBD 1, PSA 90.39, QED 0.56
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: SMIMGTZNUUPWTH-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 556.13, ALogP 2.69, HBA 7, HBD 2, PSA 110.62, QED 0.53
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: BTCOCIJZIJLOOZ-BJKOFHAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 538.15, ALogP 3.75, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: FVMSLFYQMWOIFN-OEMFJLHTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 554.15, ALogP 2.72, HBA 6, HBD 2, PSA 101.39, QED 0.51
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HKDPOFYBYXNETQ-NOZRDPDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 524.13, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IDOAKQMETXZJBC-NOZRDPDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 526.14, ALogP 4.99, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-JRFVFWCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-GMKZXUHWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZAAVDSHTZRRHIN-MZYLBHOOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1
InChIKey: UDIQMHOHOCRKGM-CTNGQTDRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 486.03, ALogP 2.41, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQDQWKMHQLOKBQ-CTNGQTDRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 488.05, ALogP 2.65, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-AQNXPRMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-VAMGGRTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-QRVBRYPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 154.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC[C@@H]1C[C@@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-GUDVDZBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 310.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: OMDLVUGUASZVGG-IZZNHLLZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 612.14, ALogP 4.96, HBA 6, HBD 1, PSA 90.39, QED 0.48
Compound (SMILES): C[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAMNDFFLOPYHJZ-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.63
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LZCMGTZILVEQAQ-XZOQPEGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 542.14, ALogP 3.97, HBA 6, HBD 1, PSA 90.39, QED 0.56
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: SMIMGTZNUUPWTH-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 556.13, ALogP 2.69, HBA 7, HBD 2, PSA 110.62, QED 0.53
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: BTCOCIJZIJLOOZ-BJKOFHAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 538.15, ALogP 3.75, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: FVMSLFYQMWOIFN-OEMFJLHTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 554.15, ALogP 2.72, HBA 6, HBD 2, PSA 101.39, QED 0.51
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to muscarinic M3 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding constant for CDK4-cyclinD3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cell membrane incubated for 90 mins by Liquid scintillation counter analysis
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to muscarinic M4 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding constant for FGFR3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to muscarinic M5 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding constant for FGFR3(G697C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTPgammaS from CB1 receptor in rat brain
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Binding constant for INSR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [35S]GTPgammaS from human CB1 receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to dopamine uptake transporter
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding constant for JAK3(JH1domain-catalytic) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Inhibin alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P05111
Assay: Inhibition of Inh (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(A829P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(D816H) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125]RTI-55 from human recombinant DAT receptor expressed in CHO-S cells incubated for 3 hrs by radioligand binding assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(D816V) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant hERG expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(L576P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from human recombinant MOP receptor expressed in CHO-K1 cells incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125]RTI-55 from human recombinant NET receptor expressed in MDCK cells incubated for 3 hrs by radioligand binding assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D,T670I) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Paroxetine from human recombinant NET receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D,V654A) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor assessed as inhibition constant
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 from human CB2 receptor assessed as inhibition constant
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET(M1250T) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as increase in intracellular calcium influx
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET(Y1235D) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Binding constant for PHKG2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Binding constant for LKB1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Binding constant for TIE2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Binding constant for IGF1R kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Mitogen-activated protein kinase kinase kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZN16
Assay: Binding constant for MAP3K15 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Binding constant for PIM3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6