lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: UXIMHFFPUFDJNE-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.92, ALogP 3.7, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BAURARYTOUFKMG-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 484.47, ALogP 4.06, HBA 4, HBD 1, PSA 79.61, QED 0.55
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(C#N)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: WAOXAIPADUUGNA-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.48, ALogP 2.91, HBA 5, HBD 1, PSA 103.4, QED 0.66
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(S(C)(=O)=O)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: QUJFXQDGLUHQBS-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccccc4)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LLOKGCTYZOPODZ-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 492.57, ALogP 4.71, HBA 4, HBD 1, PSA 79.61, QED 0.42
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)c(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: HQGWUEBEBDOPRO-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YGUQHAZHYUGNIM-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3c(Cl)cc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: VCDLMAGYVHUZLO-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 485.36, ALogP 4.35, HBA 4, HBD 1, PSA 79.61, QED 0.58
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)c(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JFYFIDPAUZVPFW-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 468.91, ALogP 3.84, HBA 4, HBD 1, PSA 79.61, QED 0.62
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OTGREDPOEXITQK-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)cc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BPDFPUCEDRYHJW-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: ZYXLFPFPUDKFET-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 402.45, ALogP 2.7, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): CCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NIZANMQTGOOGPX-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 430.5, ALogP 3.43, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CCCCCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: TWVFYVBKIHXAPO-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 472.58, ALogP 4.6, HBA 4, HBD 1, PSA 79.61, QED 0.46
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(CC1CC1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: ONYPZLDHENOVTO-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 456.54, ALogP 3.82, HBA 4, HBD 1, PSA 79.61, QED 0.59
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OHOXPFJGCQEEJL-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 510.56, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OELVPGVSMLPSGD-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 484.47, ALogP 3.98, HBA 4, HBD 1, PSA 79.61, QED 0.54
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccc1F
InChIKey: WKPUEDQDHPFFTJ-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: SZUQIEBFJCOGKN-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.51, ALogP 3.21, HBA 4, HBD 1, PSA 79.61, QED 0.7
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1cccc(F)c1
InChIKey: SODQSSJGFHHIJH-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)c1
InChIKey: KCJLSZJRHOVMDP-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.51, ALogP 3.21, HBA 4, HBD 1, PSA 79.61, QED 0.7
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccc1
InChIKey: OPMDRGUSNDLALA-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.48, ALogP 2.9, HBA 4, HBD 1, PSA 79.61, QED 0.72
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWOZHKOGAUJLBW-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 432.93, ALogP 3.56, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ISLILOFABYJESN-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 466.48, ALogP 3.92, HBA 4, HBD 1, PSA 79.61, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIKey: FABSXONIHXZYLC-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 428.51, ALogP 2.91, HBA 5, HBD 1, PSA 88.84, QED 0.65
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIKey: FYKLNMNGLAUVLV-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.54, ALogP 3.47, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)Cc1ccc(F)cc1
InChIKey: GKCUCOILFCQCEO-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.5, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(Cl)s1
InChIKey: UVDYNJXUCJCCQN-GFCCVEGCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.96, ALogP 3.62, HBA 5, HBD 1, PSA 79.61, QED 0.66
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1cnn(C)c1
InChIKey: YBRCCTKNDQHCPN-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 402.48, ALogP 1.64, HBA 6, HBD 1, PSA 97.43, QED 0.7
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: VNQYFGMDDSWIQG-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.49, ALogP 2.51, HBA 6, HBD 1, PSA 105.64, QED 0.68
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccn1
InChIKey: NOHCOUPVAPZIBR-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.47, ALogP 2.3, HBA 5, HBD 1, PSA 92.5, QED 0.71
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O
InChIKey: AFUWQWYPPZFWCO-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 303.39, ALogP 1.41, HBA 4, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CN1[C@H]1CN2CCC1CC2
InChIKey: PPGYKWQFGNLYIY-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 1.61, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): Cn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: FDKJLUOOFWBTDY-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 1.62, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-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 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(I)cc1)C2
InChIKey: HPQILAIJSLHQQC-MLHJIOFPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.33, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Fc1cccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: JDFBBZLNLYXHDC-CAUKCHDASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK cells
Measurement: Ki = 5883 nM (pChEMBL 5.230000019073486)
Descriptors: MW 269.36, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of muscarinic M5 receptor
Measurement: Ki = 1827 nM (pChEMBL 5.739999771118164)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): CN(Cc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: GACBJAOXQGFNDL-RAOGCBAWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.39, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: LGZPNSXZRKGUES-DKSPCFMDSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of H2 receptor
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.42, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3OC)ncc2Cl)c1
InChIKey: SGYVANQNHBGWFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13xATP (AS001A) and appropriate Tyr-Sox conjugated peptide substrates (KCZ1001) were prepared in 1x kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM beta-glycerophosphate, 5% glycerol (10x stock, KB002A) and 0.2 mM DTT (DS001A). 5 uL of each enzyme were pre-incubated in a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.) for 30 min. at 25C. with a 0.5 Î¼L volume of 50% DMSO and serially diluted compounds prepared in 50% DMSO. Kinase reactions were started with the addition of 45 uL of the ATP/Tyr-Sox peptide substrate mix and monitored every 71 seconds for 60 minutes at lamda ex360/lamda em485 in a Synergy4 plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to 30 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (minutes) and then plotted against inhibitor concentration to estimate IC50 from log [Inhibitor] vs Response, Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.).
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 481.94, ALogP 4.64, HBA 8, HBD 2, PSA 97.84, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
InChIKey: APHGZZPEOCCYNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of TEL fused JAK2 (unknown origin) transformed in mouse BaF3 cells
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.96, ALogP 4.54, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: SBJWASMXBSBHSJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): COc1ccccc1CC(=O)NCCc1ccc(-c2c(C(=O)N(C)C)sc3c(C)cc(C)cc23)cc1
InChIKey: RFLCCBORSMQZKZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells by cell-based functional assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 500.66, ALogP 5.8, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Antagonist activity at mouse GCGR assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: HEMFWPJCESMEDL-QBPLJRLLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 842.07, ALogP 5.37, HBA 8, HBD 5, PSA 183.24, QED 0.07
Compound (SMILES): CC(C)S[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1
InChIKey: FORMHTPKYXAYSB-SPHURBIESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 858.1, ALogP 5.15, HBA 9, HBD 5, PSA 183.24, QED 0.11
Compound (SMILES): CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C
InChIKey: NUOROLSRIMMSEX-WUPFMNCUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 692.88, ALogP 4.03, HBA 7, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): c1ccc(-c2cccc(O[C@@H]3C[C@H]4CC[C@@H](C3)N4)n2)cc1
InChIKey: OTYQXOHDRTWMJY-MUJYYYPQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 280.37, ALogP 3.41, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QTCPFCYZZJFWOO-IBGZPJMESA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse group 5 sPLA2 by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.57, ALogP 5.26, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)nc(-c2ccccc2)c1
InChIKey: NRKLSKYRBUUDLU-BJWYYQGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 305.38, ALogP 3.28, HBA 4, HBD 1, PSA 57.94, QED 0.95
Compound (SMILES): N#Cc1ccccc1-c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)n1
InChIKey: SCEZKNSHVTVFNV-MUJYYYPQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: Ki = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.38, ALogP 3.28, HBA 4, HBD 1, PSA 57.94, QED 0.95
Compound (SMILES): Cc1cc2c(CCc3nc(-c4ccc(Cl)cc4Cl)oc3C(C)C)noc2cc1OCC(=O)O
InChIKey: JDTVEJCQPMSSOE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-fused human PPARdelta DNA binding domain expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.36, ALogP 6.47, HBA 6, HBD 1, PSA 98.59, QED 0.3
Compound (SMILES): O=c1n(Cc2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: OHUXKIXTONEVBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 478.56, ALogP 4.28, HBA 8, HBD 1, PSA 86.86, QED 0.39
Compound (SMILES): O=c1[nH]nc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: BITKQUYZUVMDIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.31, ALogP 2.78, HBA 4, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: IJTANTDZFOCBKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.47, ALogP 4.52, HBA 5, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCOC3)c2)n1-c1ccc2ccccc2c1
InChIKey: WTYOGZPSBLDMQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.44, ALogP 3.37, HBA 6, HBD 2, PSA 84.83, QED 0.56
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: LCBNUBGZQBBNPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 387.44, ALogP 3.37, HBA 6, HBD 2, PSA 84.83, QED 0.56
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: XMMMRYGZMVXRBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.44, ALogP 4.13, HBA 5, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: NUEDKDFHLPVYRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 357.42, ALogP 3.74, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CC3)c2)n1-c1ccc2ccccc2c1
InChIKey: UCPDQFHGSDFSKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.39, ALogP 3.35, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3ccccc3)c2)n1-c1ccc2ccccc2c1
InChIKey: ZRSKGCIFXQCBBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.42, ALogP 4.52, HBA 5, HBD 2, PSA 75.6, QED 0.48
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3ccccn3)c2)n1-c1ccc2ccccc2c1
InChIKey: PSUZEBSSYLZYCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.41, ALogP 3.91, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3cccnc3)c2)n1-c1ccc2ccccc2c1
InChIKey: XYVNGBDEDFMYEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.41, ALogP 3.91, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3nccs3)c2)n1-c1ccc2ccccc2c1
InChIKey: NDINXVZGAZZFMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.44, ALogP 3.98, HBA 7, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): C[C@H](Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)c1ccccc1
InChIKey: SSWRNLLUXXNMGJ-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.48, ALogP 4.95, HBA 5, HBD 2, PSA 75.6, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1
InChIKey: HCFNWGLCDCAOAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.36, ALogP 2.73, HBA 5, HBD 2, PSA 92.67, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)C1CC1
InChIKey: LTKLQMAKAFTREX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.4, ALogP 3.12, HBA 5, HBD 2, PSA 92.67, QED 0.58
Compound (SMILES): O=C(Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)c1ccccc1
InChIKey: WDMFJZXLYDZRPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.43, ALogP 4.03, HBA 5, HBD 2, PSA 92.67, QED 0.47
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(F)ccc2c1
InChIKey: PXOJJCCSYAVCPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 405.43, ALogP 3.51, HBA 6, HBD 2, PSA 84.83, QED 0.54
Compound (SMILES): Nc1ccc2cc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)ccc2c1
InChIKey: IIKSDWUGCLXLNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.46, ALogP 2.95, HBA 7, HBD 3, PSA 110.85, QED 0.45
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(Br)ccc2c1
InChIKey: CUTRCHHQYWQMFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 466.34, ALogP 4.13, HBA 6, HBD 2, PSA 84.83, QED 0.47
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cccc(F)c2c1
InChIKey: AQGSJPJSRCAJNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 405.43, ALogP 3.51, HBA 6, HBD 2, PSA 84.83, QED 0.54
Compound (SMILES): Nc1cccc2ccc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)cc12
InChIKey: GBKQNVNYZATRQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 402.46, ALogP 2.95, HBA 7, HBD 3, PSA 110.85, QED 0.45
Compound (SMILES): O=c1n(CC2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: DXTYYUXUIQZDHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.62, ALogP 5.42, HBA 7, HBD 1, PSA 73.97, QED 0.4
Compound (SMILES): O=c1n(C2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: YZJYYYWPZRYBLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 469.59, ALogP 5.35, HBA 7, HBD 1, PSA 73.97, QED 0.43
Compound (SMILES): O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: JPTYCOMKVYISJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 457.53, ALogP 3.8, HBA 8, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): O=c1n(-c2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: YPAADIPEHKVUEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.53, ALogP 4.22, HBA 8, HBD 1, PSA 86.86, QED 0.42
Compound (SMILES): O=c1n(Cc2ccncc2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: IOZQORJWOUBHKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 476.58, ALogP 5.44, HBA 7, HBD 1, PSA 77.63, QED 0.35
Compound (SMILES): O=c1n(C2CCNCC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: ZNDOZPHFIVKNGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.58, ALogP 3.76, HBA 8, HBD 2, PSA 86, QED 0.46
Compound (SMILES): COC(=O)N1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1
InChIKey: QKJMPSJTHLLZPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 528.61, ALogP 4.24, HBA 9, HBD 1, PSA 103.51, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]c(-c3cccc(CN4CCOCC4)c3)n2)c1
InChIKey: BCWJOAVBILROCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.4, ALogP 4.59, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2C
InChIKey: PDCRQOSNBYFZJI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in TNFalpha/IL1beta-stimulated human HepG2 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.87, ALogP 5.67, HBA 2, HBD 2, PSA 44.89, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2(C)C
InChIKey: FAZOJHMTURPXLD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in TNFalpha/IL1beta-stimulated human HepG2 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 366.89, ALogP 5.85, HBA 2, HBD 2, PSA 44.89, QED 0.57
Compound (SMILES): C=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21
InChIKey: HUPZROPFBRSFDW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in TNFalpha/IL1beta-stimulated human HepG2 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 392.93, ALogP 6.4, HBA 2, HBD 2, PSA 44.89, QED 0.51
Compound (SMILES): CC(C)=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21
InChIKey: VPGLREFJYMSJHR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in TNFalpha/IL1beta-stimulated human HepG2 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.98, ALogP 7.18, HBA 2, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-FKIZINRSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in TNFalpha/IL1beta-stimulated human HepG2 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2C
InChIKey: YFJZCMOHVUUOJJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2(C)C
InChIKey: VWTXAIVZMCQYKU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in TNFalpha/IL1beta-stimulated human HepG2 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.91, ALogP 5.64, HBA 2, HBD 3, PSA 48.05, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-YUNKPMOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in TNFalpha/IL1beta-stimulated human HepG2 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)[C@H](C)N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UCEVLQJFQXOAPM-BAHRQEGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 3784 nM (pChEMBL 5.420000076293945)
Descriptors: MW 461.51, ALogP 2.33, HBA 9, HBD 1, PSA 135.13, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BYMGZZQEXWAHIJ-SYCSBVGDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 489.57, ALogP 2.96, HBA 9, HBD 1, PSA 135.13, QED 0.49
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: JHZOJILVCGEIFB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.93, ALogP 4.28, HBA 6, HBD 3, PSA 99.25, QED 0.54
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: OEIRQQZGARGKRG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha5beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.45, ALogP 3.42, HBA 5, HBD 1, PSA 72.16, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccsc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: FYOXWZFDOADHOW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha5beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 402.48, ALogP 3.48, HBA 6, HBD 1, PSA 72.16, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5cccnc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: BWWQXKSOWUMHAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha5beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 397.44, ALogP 2.82, HBA 6, HBD 1, PSA 85.05, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): c1cc(-c2cnc3[nH]ccc3c2)ccn1
InChIKey: DIISUKSMCVCTCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Nc1ncnc2sc(-c3ccncc3)nc12
InChIKey: CXVHESBKNGKION-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 229.27, ALogP 1.73, HBA 6, HBD 1, PSA 77.58, QED 0.69
Compound (SMILES): Oc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: PUSDKWRYIDOGQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 212.21, ALogP 2.6, HBA 4, HBD 1, PSA 59.15, QED 0.67
Compound (SMILES): Nc1nc2nc(-c3ccncc3)ccn2n1
InChIKey: JQNAIAJHHOQJNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 212.22, ALogP 0.77, HBA 6, HBD 1, PSA 81.99, QED 0.64
Compound (SMILES): Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: ZCTHPTXYNUMPGE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): O=c1[nH]cnc2cc(N3CCOCC3)ccc12
InChIKey: NBTYLMFLZWTFJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 231.25, ALogP 0.76, HBA 4, HBD 1, PSA 58.22, QED 0.79
Compound (SMILES): c1cc(N2CCOCC2)c2cn[nH]c2n1
InChIKey: PQNSEPUCIJQTJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 204.23, ALogP 0.79, HBA 4, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: IGJJRJBRRJIZBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 228.27, ALogP 0.99, HBA 5, HBD 1, PSA 62.66, QED 0.82
Compound (SMILES): Nc1ncnc2nc(N3CCOCC3)ncc12
InChIKey: NVTQTWYSTVDQFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 232.25, ALogP -0.16, HBA 7, HBD 1, PSA 90.05, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: CBBGVZCNBLEQID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 257.32, ALogP 2.95, HBA 5, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): Nc1nc2cc(-c3ccncc3)ccc2s1
InChIKey: DLDFPMAJUXWLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7