lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: AUYNVHXIPJGKEV-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.52, ALogP 3.67, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: NPGZSUFBJBAYBE-TZBSWOFLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 555.52, ALogP 3.67, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)c1no[n+]([O-])c1-c1ccccc1
InChIKey: FSTIOGUUUMQBCU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 302.31, ALogP 1.81, HBA 5, HBD 0, PSA 87.11, QED 0.69
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)CC(=O)OC)cc3)c2[N+](=O)[O-])CC1
InChIKey: WVXNTMHIBPWSRW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 expressed in HEK293 cells assessed as cAMP level by flash plate assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.45, ALogP 2.7, HBA 11, HBD 0, PSA 151.06, QED 0.17
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccccc2)C/C1=C/c1ccccc1
InChIKey: YWKICKRZOTZOIO-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 231.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 338.36, ALogP 2.61, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1
InChIKey: JCLIKRXALDKJJT-QPEQYQDCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 372.34, ALogP 2.97, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1
InChIKey: UDNXVHQCFGZCFM-UNOMPAQXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.46, ALogP 5.02, HBA 5, HBD 1, PSA 72.83, QED 0.5
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: IDGXIXSKISLYAC-WNTKNEGGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 502.69, ALogP 5.27, HBA 4, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C\c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1)c1ccccc1
InChIKey: DFDDDCZGBUUETF-LFVJCYFKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 524.54, ALogP 6.17, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccncc3)C(=O)O2)cc1
InChIKey: WMHJQZNDOYVBOS-MHWRWJLKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccncc3)C(=O)O2)cc1
InChIKey: WMHJQZNDOYVBOS-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc4ccccc4n3)C(=O)O2)cc1
InChIKey: WLOFBQGIOLFGEO-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 419.43, ALogP 3.16, HBA 7, HBD 1, PSA 94.95, QED 0.48
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: SIWILCBNYOGJQH-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CC(C)CC(CC(C)C)C(=O)OCC1(CO)C/C(=C\c2ccccn2)C(=O)O1
InChIKey: REQFZZLUXMZZNX-WOJGMQOQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 389.49, ALogP 3.39, HBA 6, HBD 1, PSA 85.72, QED 0.51
Compound (SMILES): CC(C)CC(CC(C)C)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: ADNDQUKOVGKCGQ-UDWIEESQSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 441.57, ALogP 4.49, HBA 6, HBD 1, PSA 77.76, QED 0.46
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIKey: COBJXRZGVAGZLH-MHWRWJLKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 413.38, ALogP 2.52, HBA 8, HBD 1, PSA 125.2, QED 0.32
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCOCC1
InChIKey: SLSKQRHMOPTNAU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.26, ALogP 1.27, HBA 4, HBD 0, PSA 59.75, QED 0.72
Compound (SMILES): O=C(NCC(O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: XNSJRSAITGCUKS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 582.48, ALogP 6.36, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: XNSJRSAITGCUKS-HHHXNRCGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 582.48, ALogP 6.36, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): O=C(NC[C@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: XNSJRSAITGCUKS-MHZLTWQESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 582.48, ALogP 6.36, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: OIQWAEIGTZYWRX-CTUHWIOQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 631.61, ALogP 6.54, HBA 4, HBD 4, PSA 118.97, QED 0.25
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NC[C@H](O)C(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: OIQWAEIGTZYWRX-IGKWTDBASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 631.61, ALogP 6.54, HBA 4, HBD 4, PSA 118.97, QED 0.25
Compound (SMILES): CC(C)(C)Cn1c(CN2CCC3(CC2)NC(=O)NC3=O)cc2cnc(C#N)nc21
InChIKey: WEJPGRNAOBYGOM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 395.47, ALogP 1.52, HBA 7, HBD 2, PSA 115.94, QED 0.76
Compound (SMILES): CC(C)(C)Cn1c(CN2C(=O)NC3(CCNCC3)C2=O)cc2cnc(C#N)nc21
InChIKey: UKJMYPORNSQINW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 395.47, ALogP 1.52, HBA 7, HBD 2, PSA 115.94, QED 0.76
Compound (SMILES): Cc1ccc(Oc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: DFTBZKANYGHGRH-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 346.38, ALogP 1.3, HBA 6, HBD 4, PSA 99.38, QED 0.67
Compound (SMILES): Cc1ccc(Sc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: CRTBCGCHSYCNOS-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.45, ALogP 1.66, HBA 6, HBD 4, PSA 90.15, QED 0.66
Compound (SMILES): Cc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: PJFAFCHMHLNMSX-OUUBHVDSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 360.41, ALogP 0.76, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@@H](O)CCS(=O)(=O)c1ccc2ccccc2c1
InChIKey: QMHWRURODDSCKN-WDYNHAJCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 520.7, ALogP 4.54, HBA 5, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)CCS(=O)(=O)c1ccc2ccccc2c1
InChIKey: QMHWRURODDSCKN-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 520.7, ALogP 4.54, HBA 5, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): CO[C@@H](CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)CS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ULBOCIQTIXJDLB-BHBYDHKZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 534.72, ALogP 5.2, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIKey: KCXYCCAYSVRIQM-LFIBNONCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cccnc3)C(=O)O2)cc1
InChIKey: NWJCYPGKSMWHKD-LICLKQGHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/c3cccnc3)C(=O)O2)cc1
InChIKey: NWJCYPGKSMWHKD-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccncc3)C(=O)O2)cc1
InChIKey: PUONMCPYNHSWMF-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/c3ccncc3)C(=O)O2)cc1
InChIKey: PUONMCPYNHSWMF-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc4ccccc4n3)C(=O)O2)cc1
InChIKey: WLOFBQGIOLFGEO-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 419.43, ALogP 3.16, HBA 7, HBD 1, PSA 94.95, QED 0.48
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3cnc4ccccc4c3)C(=O)O2)cc1
InChIKey: XCTMFFFQXPQMOD-YBFXNURJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.43, ALogP 3.16, HBA 7, HBD 1, PSA 94.95, QED 0.48
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3cnc4ccccc4c3)C(=O)O2)cc1
InChIKey: XCTMFFFQXPQMOD-ODLFYWEKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 419.43, ALogP 3.16, HBA 7, HBD 1, PSA 94.95, QED 0.48
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIKey: HTALWVZQUMMIDH-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 421.45, ALogP 3.11, HBA 7, HBD 1, PSA 86.99, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIKey: PDFSDYZOTUUNJY-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CO[C@H](CNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1)C(=O)O
InChIKey: GIRRFIIUMQOFBL-MUUNZHRXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 596.51, ALogP 7.02, HBA 4, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): Cc1cc(C)cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)c1
InChIKey: VLGOFRLXSHLEAO-LGPLSSKUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 523.67, ALogP 5.12, HBA 4, HBD 4, PSA 118.97, QED 0.38
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Br)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: QJEGIIJPDLHOEZ-HHHXNRCGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 594.51, ALogP 5.91, HBA 4, HBD 4, PSA 118.97, QED 0.25
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: OBRBSPYTOYTECA-HHHXNRCGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 660.49, ALogP 6.84, HBA 4, HBD 4, PSA 118.97, QED 0.2
Compound (SMILES): COc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc(C(F)(F)F)c1
InChIKey: JKDNPQJPEAQBPC-MUUNZHRXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 611.62, ALogP 6.09, HBA 5, HBD 4, PSA 128.2, QED 0.22
Compound (SMILES): COc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc(C(F)(F)F)c1
InChIKey: KOZDDXIYVDHLIC-MUUNZHRXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 613.63, ALogP 6.18, HBA 5, HBD 4, PSA 128.2, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C1(CCNCC1)C(=O)N2Cc1cc2cnc(C#N)nc2n1CC(C)(C)C
InChIKey: KNNCFAJHGHOEJI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 458.57, ALogP 3.53, HBA 7, HBD 1, PSA 96.07, QED 0.64
Compound (SMILES): FCCOCCOCCOc1ccc(C#Cc2ccc3c(c2)CCN3)cc1
InChIKey: CWNAXFZRYWFZSG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in AD patient brain
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.44, ALogP 3.44, HBA 4, HBD 1, PSA 39.72, QED 0.54
Compound (SMILES): O=C(O)c1ccc(Nc2nc3sc4c(c3c(=O)s2)CCCC4)cc1
InChIKey: UTKSWFFHMRVZFU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 in human 2008 cells
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.44, ALogP 4.04, HBA 6, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(C(=O)O)cc2)sc2c1CCCC2
InChIKey: WQZZALMJKSNTBT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 in human 2008 cells
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 404.51, ALogP 4.31, HBA 5, HBD 3, PSA 87.66, QED 0.51
Compound (SMILES): Nc1nc2sc3c(c2c(=O)s1)CCCC3
InChIKey: CLDVQGQXZUANQB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.34, ALogP 2.18, HBA 5, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: OBSFXHDOLBYWRJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 458.42, ALogP 5.04, HBA 5, HBD 2, PSA 89.01, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccccc2)c1=O
InChIKey: XUKXSDZCMRYFRY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 440.43, ALogP 4.9, HBA 5, HBD 2, PSA 89.01, QED 0.41
Compound (SMILES): CC(C)(C)n1cccc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1=O
InChIKey: YKKBPVRVBPWWHG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.44, ALogP 4.66, HBA 5, HBD 2, PSA 89.01, QED 0.5
Compound (SMILES): Cc1cccc(Cl)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: MLLBPOJSIGXWLG-VAWYXSNFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 437.87, ALogP 5.41, HBA 6, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): CP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2ccccc2Cl)cc1
InChIKey: MZVPLRQASMAJIS-VAWYXSNFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 423.84, ALogP 5.1, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): CP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ccc23)cc1
InChIKey: RONIOIPFUMELRH-ACCUITESSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.44, ALogP 4.93, HBA 6, HBD 2, PSA 88.49, QED 0.39
Compound (SMILES): CP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ncc23)cc1
InChIKey: IWGIXRMJMSKLGP-ZHACJKMWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.42, ALogP 4.32, HBA 7, HBD 2, PSA 101.38, QED 0.4
Compound (SMILES): O=C(O)c1ccc(NC(=S)C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: GXIFTKGLTYOAQQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.49, ALogP 4.58, HBA 5, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): O=C1C(C(=S)Nc2ccc(S(=O)(=O)[O-])cc2)SC(=S)N1c1cccc(C(F)(F)F)c1.[Na+]
InChIKey: LYLLWPOBZIAIDO-UHFFFAOYSA-M
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 492.55, ALogP 4.12, HBA 6, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C(O)c1ccc(NC(=S)C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1O
InChIKey: NPRZPFHQQHKIFR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.49, ALogP 4.28, HBA 6, HBD 3, PSA 89.87, QED 0.57
Compound (SMILES): O=C1C(C(=S)Nc2ccc(S(=O)(=O)[O-])o2)SC(=S)N1c1cccc(C(F)(F)F)c1.[Na+]
InChIKey: ASNWODZWBDMNSO-UHFFFAOYSA-M
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 482.51, ALogP 3.72, HBA 7, HBD 2, PSA 99.85, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CC2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: BJMYWSXCMNXLSL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 411.43, ALogP 4.38, HBA 4, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc(Oc3ccc(CCC(C)=O)cc3)c2[N+](=O)[O-])CC1
InChIKey: TWNLUCSCGWJPQM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 expressed in HEK293 cells assessed as cAMP level by flash plate assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.47, ALogP 3.48, HBA 9, HBD 0, PSA 124.76, QED 0.33
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc(Oc3ccc(OCCOC)cc3)c2[N+](=O)[O-])CC1
InChIKey: WJXYIQLAOGCMND-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inverse agonist activity at GPR119 expressed in HEK293 cells assessed as cAMP level by flash plate assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.46, ALogP 2.98, HBA 10, HBD 0, PSA 126.15, QED 0.23
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc(Oc3ccc(S(C)(=O)=O)cc3)c2[N+](=O)[O-])CC1
InChIKey: GXDYPCVLMNSCLA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 expressed in HEK293 cells assessed as cAMP level by flash plate assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.47, ALogP 2.36, HBA 10, HBD 0, PSA 141.83, QED 0.35
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc(Oc3ccc(S(N)(=O)=O)cc3)c2[N+](=O)[O-])CC1
InChIKey: ARZIPPIZQPGTEA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 expressed in HEK293 cells assessed as cAMP level by flash plate assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.46, ALogP 1.6, HBA 10, HBD 1, PSA 167.85, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/c3ccccc3)C(=O)O2)cc1
InChIKey: URDGAIXSCSNCDL-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 251.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.43, ALogP 2.67, HBA 6, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccccc3)C(=O)O2)cc1
InChIKey: XVCPJTOXEFSVQO-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 491.9 nM (pChEMBL 6.309999942779541)
Descriptors: MW 368.39, ALogP 2.61, HBA 6, HBD 1, PSA 82.06, QED 0.62
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccccc1
InChIKey: USJXJTVCJXEYAW-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 102.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 406.36, ALogP 3.62, HBA 5, HBD 1, PSA 72.83, QED 0.61
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C/c1ccccc1
InChIKey: GEVQRISUHNXBDX-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 438.1 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.36, ALogP 2.51, HBA 7, HBD 1, PSA 115.97, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccccc3)C(=O)O2)cc1
InChIKey: YFITZGXNIVJWJK-WQRHYEAKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 137.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 352.39, ALogP 2.91, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1
InChIKey: JOHQJQNTZCZUKW-MLPAPPSSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 372.34, ALogP 2.97, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1
InChIKey: BYHGFZFCZNWEAU-BASWHVEKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 440.34, ALogP 3.98, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIKey: VRFOZSNKUVGHRO-QPEQYQDCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 372.34, ALogP 2.97, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIKey: ABUXMZSTVMHGJQ-QPEQYQDCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 388.34, ALogP 2.85, HBA 6, HBD 1, PSA 82.06, QED 0.6
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1
InChIKey: BKZYMTNVHYRNDY-ODLFYWEKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 448.44, ALogP 4.63, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccc(F)cc2)C(=O)O1
InChIKey: DPLMTLZKPLCJAP-JYRVWZFOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.36, ALogP 2.48, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)cc2)C(=O)O1
InChIKey: NMMBOAVVJDOKHT-JYRVWZFOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 352.81, ALogP 2.99, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1
InChIKey: WYFMKVGGWKOZAZ-JYRVWZFOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.26, ALogP 3.1, HBA 5, HBD 1, PSA 72.83, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2ccc(F)c(Cl)c2)C(=O)O1
InChIKey: KAELNCPCBLGJNR-WUXMJOGZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.8, ALogP 3.13, HBA 5, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)c(F)c2)C(=O)O1
InChIKey: AMMIKVRYXNRYLI-WUXMJOGZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.8, ALogP 3.13, HBA 5, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1
InChIKey: AMMIKVRYXNRYLI-SDQBBNPISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 36.73 nM (pChEMBL 7.429999828338623)
Descriptors: MW 370.8, ALogP 3.13, HBA 5, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C)C(=O)O)c1
InChIKey: DHUATBAZHILHIC-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: OMBSMQLLFJMMRZ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.49, ALogP 4.48, HBA 6, HBD 1, PSA 90.65, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: IVCTUFTWYWRJLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.4, ALogP 3.06, HBA 4, HBD 0, PSA 53.76, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1
InChIKey: CXJPCSSCTHHOGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 364.4, ALogP 2.76, HBA 5, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: ZGHLYLGNGAGADL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.4, ALogP 2.76, HBA 5, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZYJAGJRFNRVJER-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.82, ALogP 3.41, HBA 4, HBD 0, PSA 53.76, QED 0.65
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1
InChIKey: OIVOTKBXXRFMMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 348.4, ALogP 3.06, HBA 4, HBD 0, PSA 53.76, QED 0.67
Compound (SMILES): O=C(CC(CS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: DWJFVZZMQAIRPN-IJLUWNCYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 580.79, ALogP 6.97, HBA 4, HBD 1, PSA 66.48, QED 0.23
Compound (SMILES): CO[C@H](CCS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: ANZZTPCLLZBEDB-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 534.72, ALogP 5.2, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccc2ccccc2c1
InChIKey: XENUKVRWXVFLTR-MPFGFTFXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 536.69, ALogP 3.52, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccccc1
InChIKey: CODOZCJQAAPDER-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 486.63, ALogP 2.36, HBA 6, HBD 3, PSA 106.94, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: GTAXGGJMUPXOHB-VDKIKQQVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 554.63, ALogP 3.38, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(C2CC2)c1=O
InChIKey: KZQHNMSQKVMIOW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.4, ALogP 4.24, HBA 5, HBD 2, PSA 89.01, QED 0.52
Compound (SMILES): CC(C)CCn1cccc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1=O
InChIKey: PNCYPSGYEWPJHO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.47, ALogP 4.95, HBA 5, HBD 2, PSA 89.01, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(Cc2ccc(F)cc2)c1=O
InChIKey: DIDIVIXODOFLFJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 472.45, ALogP 5.1, HBA 5, HBD 2, PSA 89.01, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccccn2)c1=O
InChIKey: CKDFZTKKHWVVPB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.42, ALogP 4.29, HBA 6, HBD 2, PSA 101.9, QED 0.42
Compound (SMILES): Cc1ccc2[nH]ncc2c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: UNPSONVHRMUXFE-ZHACJKMWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 < 0.46 nM (pChEMBL 9.336999893188477)
Descriptors: MW 443.45, ALogP 4.63, HBA 7, HBD 2, PSA 101.38, QED 0.38
Compound (SMILES): CCCP(=O)(CCC)c1ccc(Nc2ncnc3c2ncn3/C=C/c2c(C)cccc2C)cc1
InChIKey: PITUMGJELDUJEZ-CCEZHUSRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.56, ALogP 6.62, HBA 6, HBD 1, PSA 72.7, QED 0.28
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N(C)C)nc21
InChIKey: CDRJTNGWNAODES-CCEZHUSRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 460.52, ALogP 5.13, HBA 7, HBD 1, PSA 75.94, QED 0.4
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCCC3)nc21
InChIKey: MFDCEMLTTQCDTH-SAPNQHFASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 486.56, ALogP 5.66, HBA 7, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIKey: GZROVPOFVKHQPN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.35, ALogP 5.27, HBA 4, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): O=C(O)c1cc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)ccc1O
InChIKey: BILPJSPJEMITCU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 380.35, ALogP 4.98, HBA 5, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)c(-c4c(O)cc(O)c5c4Oc4c(O)cc(O)c(Oc6cc(O)cc(O)c6)c4O5)c2O3)c1
InChIKey: HBJNTPFHQKXWOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase activity
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 742.55, ALogP 7.2, HBA 18, HBD 12, PSA 298.14, QED 0.08
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(cc(O)c(-c4c(O)cc5c(c4O)Oc4c(Oc6cc(O)cc(O)c6)c(O)cc(O)c4O5)c2O)O3)c1
InChIKey: FHYNTHBAMAEFJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase activity
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 742.55, ALogP 7.2, HBA 18, HBD 12, PSA 298.14, QED 0.08
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)cc1NC(=O)c1ccc2ncccc2c1
InChIKey: DQFMRMLWLAESEZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.57, ALogP 4.44, HBA 5, HBD 2, PSA 108.47, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cccnc1
InChIKey: XJXFROJLWMLVQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.37, ALogP 4.91, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: LAJPWWATQVPFEQ-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 355.45, ALogP 2.6, HBA 8, HBD 3, PSA 100.78, QED 0.57
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: ITWHOUBMQIJNKR-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 355.45, ALogP 2.6, HBA 8, HBD 3, PSA 100.78, QED 0.57
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: BJDIQUJXLIZDRH-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 355.45, ALogP 2.6, HBA 8, HBD 3, PSA 100.78, QED 0.57
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc(Oc3ccc(-n4cncn4)cc3)c2[N+](=O)[O-])CC1
InChIKey: BEQXVWQBFMRYNW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 expressed in HEK293 cells assessed as cAMP level by flash plate assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.43, ALogP 2.54, HBA 11, HBD 0, PSA 138.4, QED 0.31
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c2[N+](=O)[O-])CC1
InChIKey: NMFLPNKHJXTHLM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 expressed in HEK293 cells assessed as cAMP level by flash plate assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.49, ALogP 2.31, HBA 10, HBD 1, PSA 144.63, QED 0.38
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc(Nc3ccc(-n4cncn4)cc3)c2[N+](=O)[O-])CC1
InChIKey: DZBNWHGYBOGICD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 expressed in HEK293 cells assessed as cAMP level by flash plate assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.45, ALogP 2.49, HBA 11, HBD 1, PSA 141.2, QED 0.33
Compound (SMILES): Cc1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1
InChIKey: JEUPGLYFAZECGZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.49, ALogP 2.61, HBA 11, HBD 1, PSA 157.25, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)OCC1(CO)C/C(=C/c2ccccc2)C(=O)O1
InChIKey: DBNWTJRIQYQCPN-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 352.39, ALogP 2.91, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): Cc1cc(C)c(C(=O)OCC2(CO)C/C(=C/c3ccccc3)C(=O)O2)c(C)c1
InChIKey: HNQBTOFUFYMRCC-ODLFYWEKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.44, ALogP 3.53, HBA 5, HBD 1, PSA 72.83, QED 0.63