lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1C[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]23C)OC1=O
InChIKey: NFEAURPDDCSCJD-AZRXGHRDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1,25-(OH)2D3 from rat recombinant His-tagged VDR ligand-binding domain expressed in Escherichia coli BL21
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.6, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIKey: NACCHUCYJDPJBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 361.4, ALogP 4.28, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIKey: VSEANJMMULLJNQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.46, ALogP 4.91, HBA 5, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: GMFUAXNHEQYTAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 291.31, ALogP 3.12, HBA 5, HBD 1, PSA 70.26, QED 0.79
Compound (SMILES): CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
InChIKey: CXKWCBBOMKCUKX-UHFFFAOYSA-M
Target: Glutathione reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: O15770
Assay: Inhibitory concentration against Plasmodium falciparum glutathione reductase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NC(=O)CCC(=O)O)cc1
InChIKey: UJOQZQKRUNERFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 563.4, ALogP 5.07, HBA 6, HBD 2, PSA 114.7, QED 0.29
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N(CC#N)C2CC2)C[C@@H]1C(=O)N(C)C
InChIKey: JKFUFRLTSSRGMG-DLOVCJGASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 278.36, ALogP -0.04, HBA 4, HBD 1, PSA 76.44, QED 0.73
Compound (SMILES): C=CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N(C)C)[C@H](C)N1
InChIKey: CEXAEGYXBNFLBB-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 278.36, ALogP -0.02, HBA 4, HBD 1, PSA 76.44, QED 0.57
Compound (SMILES): CCCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N(C)C)[C@H](C)N1
InChIKey: FHMATJREPBSXOD-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 280.37, ALogP 0.2, HBA 4, HBD 1, PSA 76.44, QED 0.73
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(CCN3CCc4ccccc4C3)cc2)cc1
InChIKey: IOKHPPHEUBRUBT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 371.48, ALogP 4.12, HBA 3, HBD 2, PSA 58.36, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: JRAUGJQOFHLBMH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4c(C)noc4C)c4ccccc43)CC2)C(C)C)c1
InChIKey: DNWBVIHRXCWTCQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 546.71, ALogP 5.9, HBA 8, HBD 0, PSA 74.66, QED 0.25
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cc(C)on4)c4ccccc43)CC2)C(C)C)c1
InChIKey: IDLRMEJDJHCABK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 532.69, ALogP 5.6, HBA 8, HBD 0, PSA 74.66, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3N(C3CCCCCC3)C2=O)c1
InChIKey: STXYGGMUUHCKOP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 518.66, ALogP 6.14, HBA 4, HBD 1, PSA 90.03, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C(=O)N(C2CCCCCC2)c2ccccc21
InChIKey: ZRTOSCLSAJLFLV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 588.67, ALogP 5.18, HBA 7, HBD 2, PSA 148.92, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N(CC(=O)N3CCCC3)c3ccccc3N(C3CCCCCC3)C2=O)c1
InChIKey: RSSCBKHOJPGYIW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 531.66, ALogP 5.15, HBA 4, HBD 1, PSA 93.27, QED 0.52
Compound (SMILES): O=C(CN1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(c2ccccc2)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: SMBUONWXTIILJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 541.56, ALogP 4.15, HBA 5, HBD 2, PSA 130.57, QED 0.46
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1)C1CCCC1
InChIKey: HAYHNFCAHWXBMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 387.44, ALogP 4.67, HBA 5, HBD 1, PSA 73.34, QED 0.7
Compound (SMILES): CCC(CC)C(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIKey: GIBHMVZSUVKWMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 370.46, ALogP 5.06, HBA 4, HBD 1, PSA 78.67, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: SWYWKDFTKVSZML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 647.5, ALogP 5.76, HBA 7, HBD 2, PSA 131.77, QED 0.2
Compound (SMILES): CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N(C)C)[C@H](C)N1
InChIKey: CIHXORKSOUAJQJ-DCAQKATOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 266.35, ALogP -0.19, HBA 4, HBD 1, PSA 76.44, QED 0.72
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(C)=O)n1
InChIKey: PGBDIVHQIBRHKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 526.01, ALogP 4.15, HBA 8, HBD 0, PSA 108.1, QED 0.32
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(N)=O)n1
InChIKey: YKZDEDYDPGYMCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 527, ALogP 3.05, HBA 8, HBD 1, PSA 134.12, QED 0.35
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2[nH]cnc12)N1CCCCC1
InChIKey: JQQXYXDJMMLNMI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 463.36, ALogP 3.75, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncco4)c4ccccc43)CC2)C(C)C)c1
InChIKey: KASWPDSWITZTPK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 518.66, ALogP 5.29, HBA 8, HBD 0, PSA 74.66, QED 0.28
Compound (SMILES): C=C1[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H](O)[C@H]1CO
InChIKey: REGXGANNNMTWAW-ZQNVIIHSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human SAHH
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.28, ALogP -1.15, HBA 8, HBD 4, PSA 130.31, QED 0.51
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cocn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: TUJJXSMSKFHTFP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 518.66, ALogP 5.29, HBA 8, HBD 0, PSA 74.66, QED 0.28
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIKey: KQAQQTRQYSXKHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 expressed in CHO cells assessed as inhibition of glutamta-induced GIRK current
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.41, ALogP 4.54, HBA 5, HBD 1, PSA 72.17, QED 0.55
Compound (SMILES): Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccc(O)cc1
InChIKey: BGVFZHIFEQILLB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 308.34, ALogP 2.99, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccccc3O)ccc12)C1CC1
InChIKey: RHNUSTPOMUKRCM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccc2c(NC(=O)C3CC3)n[nH]c2n1
InChIKey: VJTFFQVPUOHSOE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.34, ALogP 2.98, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Cl)cc12)C1CC1
InChIKey: IBMFJBCXKFJOPZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 328.76, ALogP 3.33, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CN1CCN(c2ncc3ccccc3n2)CC1
InChIKey: QPKAPAVYCGEURE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 228.3, ALogP 1.38, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Nc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: VIDYXGSEFGOTSO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: BIVQEHDNRFPDON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1ccccc1
InChIKey: BGVMOAYPPKYPSF-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human recombinant C5a receptor in U937 cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 400.57, ALogP 6.4, HBA 3, HBD 0, PSA 25.36, QED 0.48
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccccc2)[nH]1
InChIKey: IJGAWXDUIJWLTQ-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500.64, ALogP 6.2, HBA 4, HBD 3, PSA 99.87, QED 0.19
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCCCC1
InChIKey: SJMBODNIXZRCSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.41, ALogP 5.68, HBA 3, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): COc1ccc(C2(c3ccc(Cl)cc3Cl)Oc3cc(F)c(C(=O)N4CCCCC4)cc3O2)cc1
InChIKey: DQAAJRWQFIWYBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.37, ALogP 6.44, HBA 4, HBD 0, PSA 48, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccs2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BZNOPGMFTTXDTR-KBJPRCPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 500.57, ALogP 4.36, HBA 9, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc3ccccc3c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VSZVPOUGPMNWOP-OBPGEVGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.6, ALogP 5.45, HBA 8, HBD 0, PSA 109.11, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LMEHDXHLTZLSLY-KJOAITKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 534.56, ALogP 5.04, HBA 9, HBD 0, PSA 122.25, QED 0.33
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1
InChIKey: KMKWIXWGWYUKBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.41, ALogP 4.54, HBA 5, HBD 1, PSA 72.17, QED 0.55
Compound (SMILES): N[C@H](C(=O)O)[C@H]1CC(O)=NO1
InChIKey: NTHMUJMQOXQYBR-FONMRSAGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat cloned mGluR2 expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: EC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 160.13, ALogP -0.94, HBA 4, HBD 3, PSA 105.14, QED 0.48
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 4772 nM (pChEMBL 5.320000171661377)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)c1
InChIKey: ZFMMEJFOLCBUGE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 308.34, ALogP 2.98, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC(O)=NO1
InChIKey: NTHMUJMQOXQYBR-OKKQSCSOSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Activity at rat cloned iGluR4 expressed in human HEK293 cells by calcium imaging assay
Measurement: EC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 160.13, ALogP -0.94, HBA 4, HBD 3, PSA 105.14, QED 0.48
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3cccc4ccccc34)cc12
InChIKey: SGTDUJKKGWWCEY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 330.39, ALogP 4.52, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccccc3)ccc12)C1CC1
InChIKey: AFBWGXIHPVUWLP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 278.32, ALogP 2.97, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)c(O)c3)ccc12)C1CC1
InChIKey: KUDIRKNAQFWKAI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 310.31, ALogP 2.38, HBA 5, HBD 4, PSA 111.13, QED 0.56
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccc4ccccc4c3)cc12
InChIKey: ABQLVQSYGVOLAD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 330.39, ALogP 4.52, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): Nc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1
InChIKey: SVCZKVJSCXQSMW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: QGTCNXNNPZMXFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CN1CCN(c2ccc3cc(Cl)ccc3n2)CC1
InChIKey: PKWXICSBZZLGCF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R receptor expressed in HEK293 cells at 10 uM after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 261.76, ALogP 2.64, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: QEXWYOQRSGNLDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3ncc(-c4ccccc4)[nH]3)c2c1
InChIKey: DBOGSXSBFWKDRX-SANMLTNESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 486.62, ALogP 5.81, HBA 4, HBD 3, PSA 99.87, QED 0.22
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc4ccc(Cl)cc4[nH]3)c2c1
InChIKey: AURHBCXEYHGOLZ-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 495.02, ALogP 5.95, HBA 4, HBD 3, PSA 99.87, QED 0.22
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2ccccc2C1
InChIKey: UJAQFXNVJNHNFX-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human C5a receptor in U937 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 426.6, ALogP 6.32, HBA 3, HBD 0, PSA 25.36, QED 0.48
Compound (SMILES): O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCC(F)(F)CC1
InChIKey: NZAJPBNDRAFVEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 547.45, ALogP 5.47, HBA 4, HBD 0, PSA 55.84, QED 0.41
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(F)cc1)O2)N1CCCCC1
InChIKey: SOMVVAYJNDYGDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.43, ALogP 5.4, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)c(O)c1
InChIKey: ZTIPWOFLPVWZDX-WEVVVXLNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1
InChIKey: XTESHPWNXCEONX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 403.45, ALogP 5.12, HBA 3, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: PYTKEEPWAQUNIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.39, ALogP 4.92, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1
InChIKey: KUMADDIKXWCDPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.78, ALogP 5.01, HBA 4, HBD 1, PSA 59.28, QED 0.65
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: KJFSUONZDZKWIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 384.36, ALogP 4.66, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccc(-c4ccccc4)cc3)cc12
InChIKey: QSXQMPVZQTYTNO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 356.43, ALogP 5.03, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: SLZWQLBLGIMSRX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 441.46, ALogP 5.42, HBA 5, HBD 2, PSA 71.31, QED 0.56
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3cccnc3)cc12
InChIKey: SVEYNURJTZJXIG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.32, ALogP 2.76, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccncc3)cc12
InChIKey: RMFBRVNMUBERNS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 281.32, ALogP 2.76, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3Cl)cc12
InChIKey: MFXBFPQUOABRHL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 314.78, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: OXTAWUMXNUGWMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: GHMQDKBUBCXCIU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: OZJIDHYZEGABEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: BKDOLJNIDBPTJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)cc1[N+](=O)[O-])O[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O
InChIKey: WDRVTCRFDNMCBL-XGBNDESESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 450.31, ALogP 1.58, HBA 11, HBD 5, PSA 230.8, QED 0.13
Compound (SMILES): O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: SQOVWXPWYAPARK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.36, ALogP 4.97, HBA 5, HBD 0, PSA 65.07, QED 0.48
Compound (SMILES): O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCOCC1
InChIKey: ATTMVRXVYVAUKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513.44, ALogP 4.08, HBA 5, HBD 0, PSA 65.07, QED 0.49
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: SKTAHPCCLORHHM-XBXARRHUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1
InChIKey: ZAQILESACFCOBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.43, ALogP 3.97, HBA 4, HBD 0, PSA 48, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: AIYZBEMRHIYEJI-XAGHGKQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.54, ALogP 4.2, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc3ccccc23)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LAPLFXPIBCPRCH-OBPGEVGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 544.6, ALogP 5.45, HBA 8, HBD 0, PSA 109.11, QED 0.32
Compound (SMILES): CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: DDDRVKGHRFVCSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.4, ALogP 4.42, HBA 5, HBD 1, PSA 62.52, QED 0.69
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3)cc12
InChIKey: OTVFVCDVXUJJLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 298.32, ALogP 3.5, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3F)cc12
InChIKey: UJSQNTWNRHAOBC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.32, ALogP 3.5, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3F)cc12
InChIKey: FMBUJPKXYCHTCB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.31, ALogP 3.64, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIKey: ZXYVYYGVHZWKGW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 330.2
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncccc12
InChIKey: XSOFTNQNMZKTLQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 2343 nM (pChEMBL 5.630000114440918)
Descriptors: MW 204.23, ALogP 1.7, HBA 3, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CN1CCN(c2nc3cc(Cl)c(Cl)cc3[nH]c2=O)CC1
InChIKey: MFJVHWQDKIEBCM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 313.19, ALogP 1.98, HBA 4, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1C(F)(F)F
InChIKey: KTXFXTHTBKFMJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O
InChIKey: ZCXHKIXFOKNDLD-WPTTZPOMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled U5A/U5B double stranded DNA substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.32, ALogP 1.67, HBA 9, HBD 5, PSA 187.66, QED 0.15
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1cccc3ccccc13)C(=O)O)C2=O
InChIKey: CZNPWASYMRBJCX-GOSISDBHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.36, ALogP 2.83, HBA 4, HBD 2, PSA 111.98, QED 0.65
Compound (SMILES): CSCCC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: CRBKJEFFAOMOCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 323.33, ALogP 1.19, HBA 5, HBD 2, PSA 111.98, QED 0.76
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIKey: TWNOAQCUHOXOHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 446.42, ALogP 5.59, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(OC)cc2O)c1
InChIKey: IXNMOBIPLWIWDF-RMKNXTFCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2[N+](=O)[O-])C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LSAYODHKWHLPMR-PIAZTOOQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.54, ALogP 4.2, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc([N+](=O)[O-])c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: HTUWKTCIVIWVHI-XAGHGKQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.54, ALogP 4.2, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): O=C(c1ccc2c(c1)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: GNUDAIROHJOQGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 474.32, ALogP 5.28, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): O=C(Nc1n[nH]c2ncc(-c3ccccc3)cc12)C1CCCC1
InChIKey: NJFATVGYCPEPCY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.37, ALogP 3.75, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCNC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: HXYFPOBULYHGFW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.32, ALogP 2.77, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: QQLBWGXVBLHMJR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 280.33, ALogP 3.36, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: AXMWKXSPCWMKHN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 280.33, ALogP 3.22, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Nc1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: VVJKTSKZDFTNKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: YUWBBWHECQSIKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CCc1cccc(CC)c1-c1cc(Cl)c2c(n1)CCCC2N(CC)c1cccc2ccccc12
InChIKey: ILSLWVXGACTXAA-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human C5a receptor in U937 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.07, ALogP 8.58, HBA 2, HBD 0, PSA 16.13, QED 0.28
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: CKFRDEQBDGYQLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O
InChIKey: VCZASWFGPQFOFT-CYBMUJFWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.91, ALogP 4.42, HBA 5, HBD 1, PSA 93.44, QED 0.57
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2c(Cl)cc(Cl)cc21
InChIKey: NOWFIMHNXPZVSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 480.87, ALogP 6.24, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): CCC1(CCCCN2CCN(c3ccccc3Cl)CC2)C(=O)Nc2ccccc21
InChIKey: DYRUNNNOQHQRLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.98, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1
InChIKey: YTGUIZSEZJBJRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.44, ALogP 3.83, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QTJRSFJCMFHRFT-UTFYOTOKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 524.57, ALogP 4.3, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(OC)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MWJDXNHLIAFHDP-UTFYOTOKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 524.57, ALogP 4.3, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): CCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: MJZQCHSSWCBKHZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 266.3, ALogP 2.97, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: OAEMTEMEJOQHES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccccc1C(F)(F)F
InChIKey: UQJDYJYKZGUQLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@H]1CC(=O)O
InChIKey: VCZASWFGPQFOFT-ZDUSSCGKSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to IP receptor
Measurement: Ki > 22498 nM (pChEMBL 4.6479997634887695)
Descriptors: MW 463.91, ALogP 4.42, HBA 5, HBD 1, PSA 93.44, QED 0.57
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2cc(F)c(Cl)cc21
InChIKey: UGUFLBWATQHHEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 464.41, ALogP 5.72, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2cc(F)ccc21
InChIKey: QFHWIGIQQPTXBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 5HT1A receptor in rat frontal cortex membrane
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 429.97, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JAOXKCOCADFHNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 5HT1A receptor in rat frontal cortex membrane
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.92, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): O=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2ccccc2)CC1
InChIKey: IBBIDLLHDNJIPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 5HT1A receptor in rat frontal cortex membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.47, ALogP 3.85, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: RISHXOUPXKJKGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 383.92, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1
InChIKey: PSHLSUYKYJMBFH-RUDMXATFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VHCNOYOSVSAAAS-CFMDGPSZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.57, ALogP 4.3, HBA 9, HBD 0, PSA 118.34, QED 0.42