lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZQDJNFRIOBCRAJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 378.48, ALogP 4.62, HBA 0, HBD 2, PSA 39.34, QED 0.42
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: DTMDLOPCAOQMRE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.51, ALogP 5.01, HBA 0, HBD 2, PSA 39.34, QED 0.31
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: GGYFQDWXLYHKHC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 406.53, ALogP 5.4, HBA 0, HBD 2, PSA 39.34, QED 0.27
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: SNMHFEFLAMMTKC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 420.56, ALogP 5.79, HBA 0, HBD 2, PSA 39.34, QED 0.24
Compound (SMILES): CSc1c(C(=O)NN2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: HYQPTXFCPLFWMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.84, ALogP 5.96, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CSc1c(C(=O)NN2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: NHUPNEJSRIUIAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 509.89, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1CO
InChIKey: PHWDIDWKGGEYRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 7504 nM (pChEMBL 5.119999885559082)
Descriptors: MW 479.8, ALogP 5.12, HBA 5, HBD 2, PSA 70.39, QED 0.53
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc3c(c2)CN(C)C(=O)c2ccccc2-3)n1
InChIKey: XYENAQYTNXESOG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 401.55, ALogP 5.43, HBA 2, HBD 1, PSA 48.99, QED 0.6
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCC[C@@H]3C(=O)O)cc2)n1
InChIKey: HBUOBPDQRHXPRD-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.54, ALogP 4.62, HBA 3, HBD 2, PSA 69.22, QED 0.7
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCC[C@@H]3c3nnn[nH]3)cc2)n1
InChIKey: KMHOLOFSIVCMCJ-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.57, ALogP 4.42, HBA 5, HBD 2, PSA 86.38, QED 0.58
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCC[C@@H]3c3ncn[nH]3)cc2)n1
InChIKey: SRPDIFMIAVWTAJ-OAQYLSRUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.58, ALogP 5.02, HBA 4, HBD 2, PSA 73.49, QED 0.55
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCc4cn[nH]c43)cc2)n1
InChIKey: BZQGYQLMMTVEDK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.54, ALogP 4.98, HBA 3, HBD 2, PSA 60.6, QED 0.61
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: LHAXNPPEAINBIN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 448.61, ALogP 6.57, HBA 0, HBD 2, PSA 39.34, QED 0.19
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: QBTXEEBPMJKTQY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 462.64, ALogP 6.96, HBA 0, HBD 2, PSA 39.34, QED 0.16
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZLPVFEMRBAFYQC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 476.67, ALogP 7.35, HBA 0, HBD 2, PSA 39.34, QED 0.14
Compound (SMILES): CSc1c(C(=O)NN2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CXDKSNHVDDMGGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.84, ALogP 5.96, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CSc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MDNGVPOVESSODT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 495.86, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CSc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KFAOTFNWDGDIGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 509.89, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON phosphorylation in human PC3 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2cc1OC
InChIKey: XVUGJMRSDJSHFU-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.48, ALogP 6.64, HBA 7, HBD 1, PSA 87.5, QED 0.23
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)cc2F)ccn1
InChIKey: QZPVUNCPIWFBDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 499.42, ALogP 4.83, HBA 6, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): COc1ccc(Cn2c(N3CC[C@@H](N(C)C)C3)nc3ccccc32)cc1
InChIKey: ZCRCTVHOBQJBNB-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 3.23, HBA 5, HBD 0, PSA 33.53, QED 0.71
Compound (SMILES): CCOCCn1c(N2CC[C@H](N(C)C)C2)nc2ccccc21
InChIKey: VILNAIPEYFWQQH-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 2.21, HBA 5, HBD 0, PSA 33.53, QED 0.77
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cc1cccc(NC(N)=S)c1
InChIKey: JODPVHLKQIOIIW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 166.25, ALogP 1.65, HBA 1, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: CSHJJSRCJGDXLE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 490.7, ALogP 7.74, HBA 0, HBD 2, PSA 39.34, QED 0.13
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: PZTQVZIIOHONCF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 504.72, ALogP 8.13, HBA 0, HBD 2, PSA 39.34, QED 0.12
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: FBCVLAOMAQDOQO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 496.61, ALogP 4.28, HBA 3, HBD 2, PSA 67.03, QED 0.2
Compound (SMILES): O=C(N1CCCCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIKey: GRJCFVZPAQAKFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11-beta-HSD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.48, ALogP 4.54, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: UJRJQNDIYCDCNX-BAPHQMLMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 276.42, ALogP 2.41, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: BSDCVOMOZRWDIN-DUTNFGBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 262.4, ALogP 2.02, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: FCQOLBPVQGCNCP-OBYDGYHJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 290.45, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1
InChIKey: LKHSVIZPSAOZJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524.58, ALogP 6.37, HBA 8, HBD 1, PSA 86.86, QED 0.27
Compound (SMILES): CCCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1
InChIKey: UVABKUWKYDJFPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 552.64, ALogP 7.02, HBA 8, HBD 1, PSA 86.86, QED 0.22
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5)cc4F)c3s2)c1
InChIKey: JAHNZCXMCGWZMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.55, ALogP 6.07, HBA 8, HBD 1, PSA 86.86, QED 0.29
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCSC1
InChIKey: NXSXRIHXEQSYEZ-KNJMJIDISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.55, ALogP 3.48, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: VJDNUCLKCQKXMM-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.37, ALogP 2.41, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): O=C1NC(=O)C(=O)C(=O)N1
InChIKey: HIMXGTXNXJYFGB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 142.07, ALogP -2.08, HBA 4, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): c1ccc(-c2nnc(CSc3nc4ccccc4[nH]3)o2)cc1
InChIKey: JHRALBGFEUFYOK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.37, ALogP 3.91, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): CCC(C)C(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JOIUUNDRSZOUJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: ZVPBSBNCFUFURP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 312.44, ALogP 2.59, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)CC
InChIKey: LOFVHDSPKRGLMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 312.44, ALogP 2.73, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: WYSWMHFXVFMYFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 312.44, ALogP 2.73, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCC(CC(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WOMSXLSQHHFTQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCC(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LRAQKUJCOXKVHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HDHLPKXNAXCWMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): C=CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: GKJXGTUYSYXWBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 452.56, ALogP 4.96, HBA 5, HBD 1, PSA 61.08, QED 0.45
Compound (SMILES): CCOCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ASSVMZXJIAJLTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 484.6, ALogP 4.82, HBA 6, HBD 1, PSA 70.31, QED 0.41
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4ccccc4n3)CC[C@H]2C)c1
InChIKey: WFWYBEKBFWVQBF-GOSISDBHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 427.51, ALogP 3.26, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): C[C@@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: BZCVKCOKZBGXCF-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 413.49, ALogP 2.95, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): C[C@@H]1CCN(c2ncc3cc(F)ccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: XBSMDANCGKSKGK-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expressed in CHO cells after 20 hrs by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.48, ALogP 3.09, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: OLVQEUVZKPOXJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 270.35, ALogP 1, HBA 3, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CCC(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MEBJUZYVSOMTIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 298.41, ALogP 1.43, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCO)c13)CNC2=O
InChIKey: CXCZDVRUMYTFMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 456.55, ALogP 3.77, HBA 6, HBD 2, PSA 81.31, QED 0.49
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCCO)c13)CNC2=O
InChIKey: PMUHQDLLPQQYNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 470.57, ALogP 4.16, HBA 6, HBD 2, PSA 81.31, QED 0.47
Compound (SMILES): CCN(CC)CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ISFFVEFJUZTAIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 511.67, ALogP 5.12, HBA 6, HBD 1, PSA 64.32, QED 0.39
Compound (SMILES): C[C@@H]1CCN(c2cnc3cc(F)c(F)cc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: GOTIIFLZZULEEL-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.46, ALogP 3.23, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): C[C@@H]1CCN(c2ncc3c(n2)CCCC3)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: FJESWXBARXLORJ-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.52, ALogP 2.68, HBA 7, HBD 0, PSA 80.04, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4ccccc4o3)CC[C@H]2C)c1
InChIKey: ZACJKMOEFBPFHF-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.49, ALogP 3.46, HBA 7, HBD 0, PSA 80.29, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): CC[C@@H](CNc1ccc(OCC(=O)O)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
InChIKey: BQGSBVIAYOMDCR-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 515.65, ALogP 5.94, HBA 5, HBD 4, PSA 99.69, QED 0.24
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): O=c1c2ccccc2oc2c(Cn3ccnc3)cccc12
InChIKey: SWNOXHJBMDOXFE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 30 mins by HPTLC analysis
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): C[C@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: BZCVKCOKZBGXCF-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 413.49, ALogP 2.95, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): O=c1c2ccccc2oc2ccc(Cn3ccnc3)cc12
InChIKey: FWPREHSGJHCERR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2cccc(Cn3ccnc3)c12
InChIKey: FJYGKMHQKKRCON-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCC3
InChIKey: MQPBTVIMKAUQQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Displacement of propidium iodide from AChE in bovine erythrocytes after 15 mins by fluorescence plate reader
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 257.29, ALogP 1.8, HBA 5, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(COc3cccnc3)n[nH]2)cc1
InChIKey: NJARPUHZDSAXPL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human recombinant N-terminal His-6-tagged thrombin cleavable fused PYK2 catalytic domain (residues Pro-416 to Glu-692) expressed in Sf9 cells pre-incubated with enzyme for 1 h prior to the addition of 500 uM ATP
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.53, ALogP 4.82, HBA 6, HBD 3, PSA 109.75, QED 0.39
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl
InChIKey: GJNMJOHYRWHJQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CNc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: WJRPDVXQPKIFPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP release
Measurement: Ki = 0.542 nM (pChEMBL 9.270000457763672)
Descriptors: MW 342.42, ALogP 2.48, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: IKAWOPIOHHKTPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP release
Measurement: Ki = 0.375 nM (pChEMBL 9.430000305175781)
Descriptors: MW 328.4, ALogP 2.09, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCC3
InChIKey: FQFLQQWHOCNXQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Displacement of propidium iodide from AChE in bovine erythrocytes after 15 mins by fluorescence plate reader
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 271.32, ALogP 2.19, HBA 5, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCC3
InChIKey: BMMDNFSOYOPLJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 285.35, ALogP 2.58, HBA 5, HBD 1, PSA 78.1, QED 0.64
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCCC3
InChIKey: MJNRKJNEVQCSGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Displacement of propidium iodide from AChE in bovine erythrocytes after 15 mins by fluorescence plate reader
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.37, ALogP 2.97, HBA 5, HBD 1, PSA 78.1, QED 0.82
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCC3
InChIKey: KEQYWVWFPKVEHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Displacement of propidium iodide from AChE in bovine erythrocytes after 15 mins by fluorescence plate reader
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 271.32, ALogP 2.19, HBA 5, HBD 1, PSA 78.1, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCC3
InChIKey: KTSROZJJBCCRGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Displacement of propidium iodide from AChE in bovine erythrocytes after 15 mins by fluorescence plate reader
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 299.37, ALogP 2.97, HBA 5, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIKey: LTIGBEPXXOGOFS-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 500.64, ALogP 5.02, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: YTZANMHQMXVVRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP release
Measurement: Ki = 0.259 nM (pChEMBL 9.59000015258789)
Descriptors: MW 342.42, ALogP 2.48, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: ZIJHQJYYMUFTLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP release
Measurement: Ki = 0.413 nM (pChEMBL 9.380000114440918)
Descriptors: MW 342.42, ALogP 2.4, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCCC3
InChIKey: LQZDBOQHVFTGOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Displacement of propidium iodide from AChE in bovine erythrocytes after 15 mins by fluorescence plate reader
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.4, ALogP 3.36, HBA 5, HBD 1, PSA 78.1, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FBWRCRYYBACCOH-KCCKNQBXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibition of bovine spleen cathepsin L
Measurement: Ki = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 849, ALogP 0, HBA 9, HBD 9, PSA 284.09, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(C)C)C(N)=O
InChIKey: XQEGTLKERLJHMK-DORITFQFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibition of bovine spleen cathepsin L
Measurement: Ki = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 827.94, ALogP -2.22, HBA 10, HBD 10, PSA 327.18, QED 0.05
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: XNVACWCCVJPZOD-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 484.6, ALogP 4.32, HBA 5, HBD 1, PSA 70.08, QED 0.36
Compound (SMILES): COc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: OTPXFDNEIWKIRR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: DJEZLMWPADVNJX-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 486.61, ALogP 4.71, HBA 5, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(OC)c1
InChIKey: JNXQJQFGJQPMOR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 514.62, ALogP 4.32, HBA 6, HBD 1, PSA 79.31, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GAXMJUZHEWAVMJ-INUPOUJOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated ribonuclease H activity by fluorescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 2775.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: FKTXCMVVZXVLFV-XLYUUJAPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated ribonuclease H activity by fluorescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 3471.24
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(C(C)(C)C)c1
InChIKey: CXWOTFGJCKJHPO-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 530.67, ALogP 4.89, HBA 6, HBD 1, PSA 79.31, QED 0.42
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3[nH]ccc3c2)CC1
InChIKey: WCKHOZOGTGBXSD-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 483.57, ALogP 4.07, HBA 5, HBD 2, PSA 85.87, QED 0.39
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]ccc23)CC1
InChIKey: NQDCUSHIGOVWHZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 483.57, ALogP 4.07, HBA 5, HBD 2, PSA 85.87, QED 0.39
Compound (SMILES): O=c1c(-c2ccccc2Cl)c(C(F)(F)F)oc2cc(O)ccc12
InChIKey: NVWFOLBTOQENGO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in CHO-K1 cells by luciferase reporter gene transactivation assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 340.68, ALogP 4.84, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): COc1cccc2oc3cc(O)ccc3c(=O)c12
InChIKey: UKPKWIBNYWUEMK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in CHO-K1 cells by luciferase reporter gene transactivation assay
Measurement: EC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 242.23, ALogP 2.66, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: LMZLCWZGOBCEDV-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 533.63, ALogP 5.22, HBA 5, HBD 2, PSA 85.87, QED 0.28
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: YRMGKUZRKWDWIE-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 499.61, ALogP 3.22, HBA 6, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F
InChIKey: KTFJSKIITFTJGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.32, ALogP 2.93, HBA 5, HBD 2, PSA 81.78, QED 0.83
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: ANJWGYQQGXYHGI-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 501.63, ALogP 3.62, HBA 6, HBD 1, PSA 73.32, QED 0.45
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: XMFURVIUEDHOAW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 470.57, ALogP 4.07, HBA 5, HBD 1, PSA 70.08, QED 0.4
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: KZQWOLUPIXABFR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 472.59, ALogP 4.46, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cc(O)cc(c34)C2=O)CC1
InChIKey: WCGAHWOFNPWVLF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 500.6, ALogP 4.02, HBA 6, HBD 2, PSA 90.31, QED 0.34
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [18F]-FDHT from androgen receptor in human LNCAP/AR cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cc(OC)cc(c34)C2=O)CC1
InChIKey: QHVVLKFHHKIOJI-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 514.62, ALogP 4.32, HBA 6, HBD 1, PSA 79.31, QED 0.32
Compound (SMILES): COc1cc2c3c(cccc3c1)C(=O)N(CC1CCN(CC(O)COc3ccccc3C(C)C)CC1)C2=O
InChIKey: NQCMFGYMKMHVQO-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.64, ALogP 4.72, HBA 6, HBD 1, PSA 79.31, QED 0.41
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: ZRTLUFPYPDJNIH-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 434.54, ALogP 3.16, HBA 5, HBD 1, PSA 70.08, QED 0.49