lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])OCCNCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BVXJRJBJOXPGLJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from equine serum
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 330.39, ALogP 2.32, HBA 6, HBD 2, PSA 89.32, QED 0.44
Compound (SMILES): O=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccccc3)[C@H]2O)[C@@H]1O)c1ccccc1
InChIKey: ZDIRJFZMLIDEQX-YJYVSZKDSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin 1 at 0 degC by fluorescence polarization assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 564.61, ALogP -1.81, HBA 11, HBD 8, PSA 198.04, QED 0.18
Compound (SMILES): COc1cccc(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
InChIKey: QBKIEMZLDPHISU-CWKIZLMASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin 1 at 0 degC by fluorescence polarization assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 624.67, ALogP -1.79, HBA 13, HBD 8, PSA 216.5, QED 0.15
Compound (SMILES): O=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@@H]1O)c1ccc2ccccc2c1
InChIKey: GQWSITVOKHOLLL-SCODVAETSA-N
Target: Galectin-7 (SINGLE PROTEIN), Mus musculus
UniProt: O54974
Assay: Competitive binding affinity to recombinant mouse galectin-7 after 5 mins in presence of fluorescent probe beta-D-galactopyranosyl(1-4)-2- acetamido-2-deoxy-beta-D-glucopyranosyl(1-3)-beta-D-galactopyranosyl(1-4)-(N1-fluorescein-5-yl-carbonylaminomethylcarbonyl)-beta-D-glucopyranosylamine by fluorescence polarization assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 664.73, ALogP 0.5, HBA 11, HBD 8, PSA 198.04, QED 0.13
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cccc4ccccc34)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: PCKAYEAPANSUOE-ZOGZNNMUSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin 1 at 0 degC by fluorescence polarization assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 550.56, ALogP -2.01, HBA 11, HBD 7, PSA 196.27, QED 0.19
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OC(=O)c1cccc2ccccc12
InChIKey: CNUQWQWKOYKPBP-AGZUGLJOSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin 1 at 0 degC by fluorescence polarization assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 510.49, ALogP -1.73, HBA 12, HBD 6, PSA 184.6, QED 0.23
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccccc3)s2)c1
InChIKey: DVGFXRZFDOGHJL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 2337 nM (pChEMBL 5.630000114440918)
Descriptors: MW 252.34, ALogP 4.79, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Oc1ccc(-c2ccc(-c3cccc(O)c3)s2)cc1
InChIKey: PKHBRBMFZXTMIS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 1953 nM (pChEMBL 5.710000038146973)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc(-c3cccc(O)c3)s2)c1
InChIKey: SVBBCXVMACPXGW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cn1c(CNc2ccccc2)cc2ccccc21
InChIKey: HTRZQOWAQJHGBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 236.32, ALogP 3.79, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CN(Cc1cc2ccccc2n1C)c1ccccc1
InChIKey: PPQOKHMNDXEOFH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)Cc1cc2ccccc2[nH]1
InChIKey: YJDMPOSBUYNPGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 250.34, ALogP 3.8, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)Cc1cc2ccccc2n1C
InChIKey: HTTPMRBHADOBKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 264.37, ALogP 3.81, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): c1ccc(CCNCc2cc3ccccc3[nH]2)cc1
InChIKey: LMNUEZRZRYCQSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.34, ALogP 3.5, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): CN(CCc1ccccc1)Cc1cc2ccccc2[nH]1
InChIKey: QVKUPGLVLJIRTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 264.37, ALogP 3.84, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CN(Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)C1CCCCC1
InChIKey: DYZYFNKKYJDTTL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 376.59, ALogP 6.1, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): COc1ccc(C(=O)CCC(C)C)cc1OC1CCOC1
InChIKey: DMGIZOKRGSTPJB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 292.37, ALogP 3.48, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): COc1cc(C(CC(C)=O)c2cnc3ccccc3c2)ccc1Oc1ccccn1
InChIKey: JBATWLGSNPAREQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human cloned PDE7A1 catalytic domain expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.46, ALogP 5.54, HBA 5, HBD 0, PSA 61.31, QED 0.41
Compound (SMILES): COc1cc(C(CC(C)=O)c2cccnc2)ccc1O
InChIKey: VWOZTIOVCDOHKM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.32, ALogP 2.91, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: LQPCABVKUZFZCC-GNQYJHKCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: WCTHXORWWZOJGX-HHZCPPTISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 289.38, ALogP 2.43, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc([N+](=O)[O-])cc2)N3C)cc1.Cl
InChIKey: DILAIXDPRRLKOQ-DXWGQUKGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 424.5, ALogP 3.96, HBA 6, HBD 0, PSA 81.91, QED 0.38
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)cc2)N3C)cc1.Cl
InChIKey: BTBAPWWSVZCOSR-DXWGQUKGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 394.52, ALogP 3.63, HBA 5, HBD 1, PSA 64.79, QED 0.6
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(NC(C)=O)cc2)N3C)cc1.Cl
InChIKey: JPRQFPVEGGQSSX-CLDCJMNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 436.55, ALogP 4.01, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(Br)c2)N3C)cc1.Cl
InChIKey: QRNLLMHKIXCFGM-IYIFBUTFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 473.41, ALogP 4.39, HBA 5, HBD 1, PSA 64.79, QED 0.5
Compound (SMILES): Oc1ccc(-c2cc(-c3cccc(O)c3)cs2)cc1
InChIKey: JECPEAXUEYTRPA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(-c2csc(-c3cccc(O)c3)c2)cc1
InChIKey: VPHQUMICJYAMAM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2csc(-c3cccc(O)c3)c2)c1
InChIKey: FIVXNZZSAFLVFQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CN(CCc1ccccc1)Cc1cc2ccccc2n1C
InChIKey: DREPQKPDFZWOGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 278.4, ALogP 3.85, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(CCCc1ccccc1)Cc1cc2ccccc2[nH]1
InChIKey: KMHYBFVFILSPIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 278.4, ALogP 4.23, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN(CCCc1ccccc1)Cc1cc2ccccc2n1C
InChIKey: SXKGVAUCQSGCTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 292.43, ALogP 4.24, HBA 2, HBD 0, PSA 8.17, QED 0.66
Compound (SMILES): c1ccc(CCCCNCc2cc3ccccc3[nH]2)cc1
InChIKey: OLWLANFDDNVPCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 4.28, HBA 1, HBD 2, PSA 27.82, QED 0.62
Compound (SMILES): CC(NC(=O)c1cc2ccccc2[nH]1)c1ccccc1
InChIKey: LXOLJUFDIYRFOD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 264.33, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CC(NCc1cc2ccccc2[nH]1)c1ccccc1
InChIKey: AEBNJJBINCXHJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 250.35, ALogP 4.02, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
InChIKey: XDKYBPGIBVMHHB-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC1CC(C)CN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)C1
InChIKey: YWPYNYLSFPUIOX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 376.59, ALogP 5.82, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): c1cc(-c2ccc(CN3CCOCC3)cc2)ccc1CN1CCCCC1
InChIKey: CLHOFEGUPHQCTG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 350.51, ALogP 4.17, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): N#Cc1ccc(OCc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIKey: NNPWCJUTCAOEPW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.51, ALogP 5.79, HBA 3, HBD 0, PSA 36.26, QED 0.54
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: AQLATWYNLVIGGU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 308.47, ALogP 4.4, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CCN(CC)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: JNCUXGASTFMNNI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 336.52, ALogP 5.18, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CC(=O)c1c(-c2ccncc2)[nH]c(-c2ccncc2)c1C
InChIKey: CFDCGXXHXUZSNP-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Binding affinity to human CK1alpha2
Measurement: Kd = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 277.33, ALogP 3.65, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): NC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIKey: QKAONCSNINNEGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Binding affinity to human MARK1
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.31, ALogP 3.06, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNCC1
InChIKey: CIGMIXWAESLRNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Binding affinity to human FGR
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 309.37, ALogP 2.31, HBA 6, HBD 3, PSA 88.99, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KWCRPDVMOUTMME-XPSCAIQQSA-N
Target: Baculoviral IAP repeat-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P09
Assay: Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 567.73, ALogP 3.25, HBA 5, HBD 3, PSA 93.78, QED 0.37
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2cc(Br)c(N)c(Br)c2)N3C)cc1.Cl
InChIKey: CTNIUTSUTZHULD-JRTRGBLZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.31, ALogP 5.15, HBA 5, HBD 1, PSA 64.79, QED 0.4
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(I)c2)N3C)cc1.Cl
InChIKey: JVTAHMMQYMBPEN-IYIFBUTFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 520.41, ALogP 4.23, HBA 5, HBD 1, PSA 64.79, QED 0.35
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2cc(I)c(N)c(I)c2)N3C)cc1.Cl
InChIKey: ZSXFOCIJQHAVQI-JRTRGBLZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 646.31, ALogP 4.84, HBA 5, HBD 1, PSA 64.79, QED 0.28
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2c2cc(-c4ccc(C)cc4)no2)N3C)cc1.Cl
InChIKey: VAVYBCGVZAGHSF-ZNAMSDCWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 388.51, ALogP 5.39, HBA 4, HBD 0, PSA 38.5, QED 0.6
Compound (SMILES): S=C=NCCCCc1ccccc1
InChIKey: CCBQOLFAKKAMLD-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 191.3, ALogP 3.11, HBA 2, HBD 0, PSA 12.36, QED 0.4
Compound (SMILES): Oc1cccc(-c2ccc(-c3cccc(O)c3)cc2)c1
InChIKey: OKAPKQMESLLPQL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 2259 nM (pChEMBL 5.650000095367432)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cc1
InChIKey: RPJZTMNVHGSNCA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 4509 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc(-c3cccc(O)c3)nc2)c1
InChIKey: GWBPLTAHNKSFLG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 3399 nM (pChEMBL 5.46999979019165)
Descriptors: MW 263.3, ALogP 3.83, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1cccc(-c2cnc(-c3cccc(O)c3)cn2)c1
InChIKey: NBGGRQZLXLTPFA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 5502 nM (pChEMBL 5.260000228881836)
Descriptors: MW 264.28, ALogP 3.22, HBA 4, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: DNJRNBYZLPKSHV-RGEXLXHISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.31, ALogP 1.45, HBA 9, HBD 0, PSA 166.72, QED 0.3
Compound (SMILES): CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C
InChIKey: KPIPJHQSCPUAFZ-HKWRFOASSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.33, ALogP 1.84, HBA 9, HBD 0, PSA 166.72, QED 0.3
Compound (SMILES): CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)C1
InChIKey: GCIYZIRJJOUIEX-HKWRFOASSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.33, ALogP 1.84, HBA 9, HBD 0, PSA 166.72, QED 0.3
Compound (SMILES): CCOC(=O)N1C(C)CN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C
InChIKey: WKMUUNJENPJDMW-PGMHBOJBSA-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 412.36, ALogP 2.23, HBA 9, HBD 0, PSA 166.72, QED 0.29
Compound (SMILES): C[C@H](C1CCCCC1)N(C)C(=O)c1cc2ccccc2[nH]1
InChIKey: ODWCBGNDDBQGRL-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 284.4, ALogP 4.21, HBA 1, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)C(=O)c1cc2ccccc2[nH]1
InChIKey: ODWCBGNDDBQGRL-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.4, ALogP 4.21, HBA 1, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): C[C@H](C1CCCCC1)N(C)C(=O)c1cc2ccccc2n1C
InChIKey: XYLJEMZEMKXFCE-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 298.43, ALogP 4.22, HBA 2, HBD 0, PSA 25.24, QED 0.83
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)C(=O)c1cc2ccccc2n1C
InChIKey: XYLJEMZEMKXFCE-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 298.43, ALogP 4.22, HBA 2, HBD 0, PSA 25.24, QED 0.83
Compound (SMILES): C[C@H](C1CCCCC1)N(C)Cc1cc2ccccc2[nH]1
InChIKey: UKIMHUAMNKODDM-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 270.42, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)Cc1cc2ccccc2[nH]1
InChIKey: UKIMHUAMNKODDM-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 270.42, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: XPSRUUSBAMWRQV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 364.58, ALogP 5.96, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CC1CCN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)CC1
InChIKey: DTQQVJLJZAQLBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 362.56, ALogP 5.57, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: KBMJTCUGAAQZDX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 384.57, ALogP 5.97, HBA 2, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): N[C@@H](CNC(=O)[C@@H](N)CS)Cc1ccccc1
InChIKey: COOIZJRWICLAGD-MNOVXSKESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 253.37, ALogP -0.07, HBA 4, HBD 4, PSA 81.14, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KMHMGJITTBRABL-AWDZXFJFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mins measured after 1 hr by luminescence analysis
Measurement: EC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 477.61, ALogP 1.34, HBA 5, HBD 4, PSA 102.57, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: LTSMFEKJLOPVQW-UQAQOTMJSA-N
Target: Baculoviral IAP repeat-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P09
Assay: Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 491.64, ALogP 1.68, HBA 5, HBD 3, PSA 93.78, QED 0.55
Compound (SMILES): c1cncc(-c2ccc3c(c2)CCCC3)c1
InChIKey: WGNJGUOGXBTDMP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 209.29, ALogP 3.63, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): OC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: ROYVUWJYYRTBSK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 4921 nM (pChEMBL 5.309999942779541)
Descriptors: MW 225.29, ALogP 2.6, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: LPKACSKZPXNEBK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 239.32, ALogP 3.25, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): CCOC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: JHSQJBKQUUEYMB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 4371 nM (pChEMBL 5.360000133514404)
Descriptors: MW 253.34, ALogP 3.64, HBA 2, HBD 0, PSA 22.12, QED 0.83
Compound (SMILES): N#CC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: RNYRVOLWCLUVFC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 234.3, ALogP 3.38, HBA 2, HBD 0, PSA 36.68, QED 0.76
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C)(C)C(=O)O)n2)c1C
InChIKey: CWFCVRFNGHBTKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 351.86, ALogP 4.45, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: CDBPVIZQDYDVOE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.91, ALogP 5.23, HBA 5, HBD 2, PSA 75.11, QED 0.37
Compound (SMILES): O=C(O)CSc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1
InChIKey: DQEBGENLFNMXNZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.9, HBA 6, HBD 1, PSA 81.54, QED 0.38
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: KYRBYBXVVWQIJQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 466.6, ALogP 5.46, HBA 6, HBD 1, PSA 81.54, QED 0.25
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)OCC
InChIKey: AFPQXHOGCQYPOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 494.66, ALogP 5.93, HBA 7, HBD 0, PSA 70.54, QED 0.15
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCCc2ccccc2)n1)C(=O)O
InChIKey: BJBAGSHQHZYGGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 407.97, ALogP 5.3, HBA 5, HBD 2, PSA 75.11, QED 0.22
Compound (SMILES): CCOC(=O)N1CC(C)N(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C
InChIKey: IMFCSIRWESGTCM-PGMHBOJBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.36, ALogP 2.23, HBA 9, HBD 0, PSA 166.72, QED 0.29
Compound (SMILES): CCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: DDMQMEHUBDWPBT-HKWRFOASSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.33, ALogP 1.84, HBA 9, HBD 0, PSA 166.72, QED 0.29
Compound (SMILES): C[C@H](C1CCCCC1)N(C)Cc1cc2ccccc2n1C
InChIKey: LMEILYLLGSRVEF-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 284.45, ALogP 4.58, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)Cc1cc2ccccc2n1C
InChIKey: LMEILYLLGSRVEF-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 284.45, ALogP 4.58, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): CN(C)CCc1ccc(-c2ccc(CCN(C)C)cc2)cc1
InChIKey: NNZKEFVRSFSLAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 296.46, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC1CCN(CCc2ccc(-c3ccc(CCN4CCC(C)CC4)cc3)cc2)CC1
InChIKey: CYSDCSLGWAVYPG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 404.64, ALogP 5.9, HBA 2, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CCN1CCCCC1
InChIKey: IPENPJGNQLBYMT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.56, ALogP 5.37, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IYOZNYWYRADTNN-CTZQYXLCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 519.65, ALogP 1.6, HBA 5, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YBYZHVZWINISJO-XPSCAIQQSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 595.74, ALogP 2.82, HBA 5, HBD 3, PSA 110.85, QED 0.35
Compound (SMILES): N#CC1=Cc2ccc(-c3cccnc3)cc2CC1
InChIKey: ABEYVGWQDFHEFT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 232.29, ALogP 3.6, HBA 2, HBD 0, PSA 36.68, QED 0.75
Compound (SMILES): CN1CCOc2cc(-c3cccnc3)ccc21
InChIKey: YBIUDQZQNQCPTN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 226.28, ALogP 2.58, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): c1cncc(-c2ccc3c(c2)OCCO3)c1
InChIKey: WBKBSDQNOSGKCC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 13378 nM (pChEMBL 4.869999885559082)
Descriptors: MW 213.24, ALogP 2.52, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: XMIVJNDWTQQRAQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 3964 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.27, ALogP 2.81, HBA 2, HBD 0, PSA 29.96, QED 0.74
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)ccc21
InChIKey: QNSOPUXDEXJMIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 209.25, ALogP 2.88, HBA 2, HBD 0, PSA 29.96, QED 0.72
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCC(=O)C3)c1
InChIKey: VMXXQQUNEIDJSC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 253.3, ALogP 2.82, HBA 3, HBD 0, PSA 39.19, QED 0.83
Compound (SMILES): O=C1Cc2cc(-c3cccnc3)ccc2N1
InChIKey: LRXSVYIRRDZVNQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 5952 nM (pChEMBL 5.21999979019165)
Descriptors: MW 210.24, ALogP 2.24, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCCOc2ccccc2)n1)C(=O)O
InChIKey: CVPIGGPQTFLRRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 423.97, ALogP 5.14, HBA 6, HBD 2, PSA 84.34, QED 0.2
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCCOc2ccccc2)n1)C(=O)OCC
InChIKey: GMIXMWLEAGAFJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.02, ALogP 5.62, HBA 7, HBD 1, PSA 73.34, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)C(=O)O
InChIKey: MLNIGXYHGQLWLD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.01, ALogP 7.06, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)C(=O)O
InChIKey: FQMPYBCEABTPIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 470.04, ALogP 6.92, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): COc1cc(-c2ccccc2O)ccc1C#N
InChIKey: LZGNSWNEFCSNST-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human MDA-MB-453 cells assessed as inhibition of dihydrotestosterone-induced effect by luciferase receptor gene assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 225.25, ALogP 2.94, HBA 3, HBD 1, PSA 53.25, QED 0.85
Compound (SMILES): N#Cc1ccc(C2CCCCC2O)cc1C(F)(F)F
InChIKey: MENRRRXHFQYXDW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human MDA-MB-453 cells assessed as inhibition of dihydrotestosterone-induced effect by luciferase receptor gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 269.27, ALogP 3.6, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): O=P(O)(O)C(Cn1cnc2ccccc21)P(=O)(O)O
InChIKey: ISSICOMKRRPVPD-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 306.15, ALogP 0.72, HBA 4, HBD 4, PSA 132.88, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: UVENJQHDPZDEHP-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 3298.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: AYUWLVFYCMKIOG-HMKFRJGISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 3320.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WXBWGRQQPWGBQN-MZQIYHLESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 3379.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WMLLHZTVAQAMGO-GLJBKCFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 3362.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WFGXRBRINCEDAP-YDPNOBBCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 3421.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: XKAWNFRVBAWENI-LRDYZEAUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 3324.66