lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1
InChIKey: YZASJELCRXLHII-LFJXOHPOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5HT2B receptor expressed in cos-7 cells assessed as [3H]5-HT uptake after 120 mins
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 258.32, ALogP 2.28, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CC/C=C1\C[C@H]2CNc3ccccc3C(=O)N2C1
InChIKey: MGYWULAVXWGTIC-JVOXIWMLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5HT2B receptor expressed in cos-7 cells assessed as [3H]5-HT uptake after 120 mins
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 242.32, ALogP 2.66, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): C#CCOP(C)(=O)OC(C(F)(F)F)C(F)(F)F
InChIKey: XOWVPELMLPDDSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 12 mins before addition of acetylthiocholine iodide substrate by spectrophotometric analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 284.09, ALogP 2.97, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): C#CCOP(C)(=O)OC(C(=O)OC)C(F)(F)F
InChIKey: OEFVRNNHTUIANX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 12 mins before addition of acetylthiocholine iodide substrate by spectrophotometric analysis
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 274.13, ALogP 1.58, HBA 5, HBD 0, PSA 61.83, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H](Cn1cc(COP(C)(=O)OC(C(F)(F)F)C(F)(F)F)nn1)NC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: YYBRERXSACXEOV-CHLCYDMMSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase using p-nitrophenyl acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 669.48, ALogP 5.25, HBA 8, HBD 1, PSA 115.65, QED 0.22
Compound (SMILES): CC(C)[C@@H](Cn1cc(COP(C)(=O)OC(C(F)(F)F)C(F)(F)F)nn1)NC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: XZIMOFSJXSRBSW-ZAUMCVORSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase using p-nitrophenyl acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 655.46, ALogP 4.86, HBA 8, HBD 1, PSA 115.65, QED 0.24
Compound (SMILES): COC(=O)C(OP(C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F
InChIKey: COPHSKRKDCTOTE-WOKMSAAMSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase using p-nitrophenyl acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 720.68, ALogP 3.82, HBA 12, HBD 2, PSA 180.28, QED 0.19
Compound (SMILES): O=C(O)c1ccc(-c2cccs2)cc1O
InChIKey: KJPVYHFBHZUOOV-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 220.25, ALogP 2.82, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: MPYFYLDLOZTRGL-SJFOYXCYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta-galactosidase expressed in mouse fibroblasts using 4-methylumbelliferone -conugated beta-D-galactoside as substrate incubated for 30 mins at pH 4.5 followed by substrate addition by fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 287.4, ALogP 0.32, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: MPYFYLDLOZTRGL-JMOBQWKXSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase by spectrometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 287.4, ALogP 0.32, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: UPZUHYMBTUUPML-QPSCCSFWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta galactosidase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 287.4, ALogP 0.32, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CCCn1[nH]c(=O)c2cc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)ccc21
InChIKey: OUMKAVGLHVITRR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.39, ALogP 4.67, HBA 5, HBD 2, PSA 92.92, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cc1
InChIKey: FYAJGCMQMPPNTF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 374.36, ALogP 5.74, HBA 3, HBD 1, PSA 55.13, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cc1
InChIKey: RMKYGEDZMXVBBQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 390.36, ALogP 5.4, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): CCCc1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cc1
InChIKey: XQWRBQYKGZEHQW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 374.36, ALogP 5.57, HBA 3, HBD 1, PSA 55.13, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Nc2cc3c(cc2Cl)C(=O)NC3=O)c1)c1cccc(OC(F)(F)F)c1
InChIKey: CJLDGBQQZQUIPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.81, ALogP 5.12, HBA 5, HBD 3, PSA 96.53, QED 0.45
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cccc(Nc3cc4c(cc3Cl)C(=O)NC4=O)c2)c1
InChIKey: LCKAUCGMDOLLMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 416.82, ALogP 4.09, HBA 5, HBD 3, PSA 111.09, QED 0.55
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(Nc2cc3c(cc2Cl)C(=O)NC3=O)c1
InChIKey: SZTZVLFQNRQRKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.91, ALogP 4.25, HBA 6, HBD 3, PSA 105.12, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Nc2cc3c(=O)[nH][nH]c(=O)c3cc2Cl)c1)c1cccc(Cl)c1
InChIKey: XURROYCEKBIIOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.27, ALogP 4.52, HBA 4, HBD 4, PSA 106.85, QED 0.37
Compound (SMILES): O=C(Nc1cccc(Nc2cc3c(=O)[nH][nH]c(=O)c3cc2Cl)c1)c1cccc(Br)c1
InChIKey: OFJLOYNZQDQGGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.73, ALogP 4.63, HBA 4, HBD 4, PSA 106.85, QED 0.34
Compound (SMILES): O=C(Nc1cccc(Nc2cc3c(=O)[nH][nH]c(=O)c3cc2Cl)c1)c1cccc(I)c1
InChIKey: IESVGVCLYIUCSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 532.73, ALogP 4.47, HBA 4, HBD 4, PSA 106.85, QED 0.29
Compound (SMILES): O=C(Nc1cccc(Nc2cc3c(=O)[nH][nH]c(=O)c3cc2Cl)c1)c1cccc(C(F)(F)F)c1
InChIKey: FAGAPNVOWYRNED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 474.83, ALogP 4.88, HBA 4, HBD 4, PSA 106.85, QED 0.34
Compound (SMILES): O=C(Nc1cccc(Nc2cc3c(=O)[nH][nH]c(=O)c3cc2Cl)c1)c1cccc(OC(F)(F)F)c1
InChIKey: TUHQCFIFPPXTLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.83, ALogP 4.76, HBA 5, HBD 4, PSA 116.08, QED 0.32
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cccc(Nc3cc4c(=O)[nH][nH]c(=O)c4cc3Cl)c2)c1
InChIKey: DOSASLICLCWVOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 431.84, ALogP 3.74, HBA 5, HBD 4, PSA 130.64, QED 0.39
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(Nc2cc3c(=O)[nH][nH]c(=O)c3cc2Cl)c1
InChIKey: ZQEBCHADYFBOIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 466.93, ALogP 3.9, HBA 6, HBD 4, PSA 124.67, QED 0.36
Compound (SMILES): CC(=O)N(O)CCCP(=O)([O-])O.[Na+]
InChIKey: LCFXFDGYDKNWMD-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 197.13, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): CNc1nn2c(N)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: UKQMQTGGUNTZKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 317.37, ALogP 1.49, HBA 7, HBD 2, PSA 102.38, QED 0.76
Compound (SMILES): CNc1nn2c(N)cc(C)nc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: PGDWYDXUQZBBJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 351.82, ALogP 2.15, HBA 7, HBD 2, PSA 102.38, QED 0.75
Compound (SMILES): CNc1nn2c(N)c(Cl)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: KYZVFKJOEFOFKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 351.82, ALogP 2.15, HBA 7, HBD 2, PSA 102.38, QED 0.75
Compound (SMILES): CNc1nn2c(N)c(Cl)c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: GFBNLYUNZWWPEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 386.26, ALogP 2.8, HBA 7, HBD 2, PSA 102.38, QED 0.72
Compound (SMILES): CNc1nn2c(NC)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: VEWOPPFEGYCBTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 331.4, ALogP 1.95, HBA 7, HBD 2, PSA 88.39, QED 0.76
Compound (SMILES): CNc1nn2c(N(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: VTYIBGLMBMJTCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 345.43, ALogP 1.98, HBA 7, HBD 1, PSA 79.6, QED 0.78
Compound (SMILES): CNc1nn2c(NCCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: FHAIKHWOGVRZCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 388.5, ALogP 1.89, HBA 8, HBD 2, PSA 91.63, QED 0.64
Compound (SMILES): CNc1nn2c(N(C)CCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: REDBHGYNLKZFKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 402.52, ALogP 1.91, HBA 8, HBD 1, PSA 82.84, QED 0.65
Compound (SMILES): CNc1nn2c(NCCCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: DTCZEHDYOWMQLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 402.52, ALogP 2.28, HBA 8, HBD 2, PSA 91.63, QED 0.56
Compound (SMILES): CNc1nn2c(N3CCOCC3)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: PBXZKJKNPFFCCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 387.47, ALogP 1.75, HBA 8, HBD 1, PSA 88.83, QED 0.73
Compound (SMILES): CNc1nn2c(N3CCN(C)CC3)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: JOLFFOZBRXYKJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 400.51, ALogP 1.66, HBA 8, HBD 1, PSA 82.84, QED 0.71
Compound (SMILES): CNc1nn2c(CN)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: AMAUWLQCGFDUCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 331.4, ALogP 1.37, HBA 7, HBD 2, PSA 102.38, QED 0.75
Compound (SMILES): CNc1nn2c(CN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: DHOSIGDZIVIXKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 359.46, ALogP 1.97, HBA 7, HBD 1, PSA 79.6, QED 0.75
Compound (SMILES): CNc1nn2c(CCN)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YQQXAJIXOUQTMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Partial agonist activity at human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 345.43, ALogP 1.41, HBA 7, HBD 2, PSA 102.38, QED 0.72
Compound (SMILES): CNc1nn2c(CCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: VOZZCVHFQBTLIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Partial agonist activity at human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 373.48, ALogP 2.02, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): CNc1nn2c(C)cc(CN)nc2c1S(=O)(=O)c1ccccc1
InChIKey: GWWFSXJFBCDURI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 331.4, ALogP 1.37, HBA 7, HBD 2, PSA 102.38, QED 0.75
Compound (SMILES): CNc1nn2c(C)c(N)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YHKIJBNGHXIOTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 331.4, ALogP 1.8, HBA 7, HBD 2, PSA 102.38, QED 0.76
Compound (SMILES): CNc1nn2c(C)c(NC(C)=O)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: QLLNUHASVHLKNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 373.44, ALogP 2.18, HBA 7, HBD 2, PSA 105.46, QED 0.73
Compound (SMILES): CNc1nn2c(C)c(N(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: SNPPEHMSSOEYDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 359.46, ALogP 2.29, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): CNc1nn2c(C)c(CN)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: MDPSXQAHCIOACT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 345.43, ALogP 1.68, HBA 7, HBD 2, PSA 102.38, QED 0.75
Compound (SMILES): CNc1nn2c(C)c(CN)c(C)nc2c1S(=O)(=O)c1cccc(F)c1
InChIKey: OSMHXUFHNIQVJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 363.42, ALogP 1.82, HBA 7, HBD 2, PSA 102.38, QED 0.73
Compound (SMILES): CNc1nn2c(C)c(CN)c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: HHMKBNDQXHAUMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 379.87, ALogP 2.33, HBA 7, HBD 2, PSA 102.38, QED 0.72
Compound (SMILES): CNc1nn2c(C)c(CN(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: LHUGDICTHWDTLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 373.48, ALogP 2.28, HBA 7, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): CNc1nn2c(C)c(CN(C)C)c(C)nc2c1S(=O)(=O)c1cccc(F)c1
InChIKey: KTJQMQPONLEYSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.47, ALogP 2.42, HBA 7, HBD 1, PSA 79.6, QED 0.72
Compound (SMILES): CNc1nn2c(C)c(CN(C)C)c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: AQJIPWNVOHSUOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 407.93, ALogP 2.94, HBA 7, HBD 1, PSA 79.6, QED 0.7
Compound (SMILES): CNc1nn2c(C)c(CCN)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: TUVYXOIGALSWMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 359.46, ALogP 1.72, HBA 7, HBD 2, PSA 102.38, QED 0.72
Compound (SMILES): CNc1nn2c(C)c(CCN(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: DXJVLOZKCVBNKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 387.51, ALogP 2.32, HBA 7, HBD 1, PSA 79.6, QED 0.7
Compound (SMILES): CCNc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1
InChIKey: KGAAVMQKNCVQOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 345.47, ALogP 2.36, HBA 5, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cccc(C)n5)ccc43)cc2)cn1
InChIKey: OVQIFNUSFSKOJH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): CCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(OC)nc3)cc2)nc1
InChIKey: VLYGYKJKEWIQAN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 637.85, ALogP 8.84, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5C)ccc43)cc2)cn1
InChIKey: ZVFGQEHAFRQOQZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 637.85, ALogP 8.89, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)c(C)n5)ccc43)cc2)cn1
InChIKey: FYZGJYZHBJJDDT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 637.85, ALogP 8.89, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(Cl)cn5)ccc43)cc2)cn1
InChIKey: WWMAHANWTGOETR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 644.24, ALogP 8.93, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(OC)nc3)cc2)nc1
InChIKey: PPTKTPNWMPZZEO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 639.82, ALogP 8.29, HBA 8, HBD 1, PSA 95.7, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C(N)=O)cn5)ccc43)cc2)cn1
InChIKey: TVWOOCJJQDHNNI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 652.82, ALogP 7.38, HBA 8, HBD 2, PSA 129.56, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cnc(C)cn5)ccc43)cc2)cn1
InChIKey: HFMAJCKJPSDMFK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)on5)ccc43)cc2)cn1
InChIKey: KCQKANLXECDDTE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 613.78, ALogP 8.18, HBA 8, HBD 1, PSA 99.61, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)n(C)n5)ccc43)cc2)cn1
InChIKey: JXESCLFWHHZPSM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 626.82, ALogP 7.93, HBA 8, HBD 1, PSA 91.4, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)nn5C)ccc43)cc2)cn1
InChIKey: SHRAXZCSUMGPKU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 626.82, ALogP 7.93, HBA 8, HBD 1, PSA 91.4, QED 0.15
Compound (SMILES): COc1cccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)n1
InChIKey: ZMJTXHLYRCCVEO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1cccnc1-c1ccc(Cn2c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c3cc(OCc4ccc(C)cn4)ccc32)cc1
InChIKey: VXNFYHMEFRXFMF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3cc(C(F)(F)F)ccn3)cc2)nc1
InChIKey: GXYBYLNYVQUPKN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 661.79, ALogP 9.6, HBA 6, HBD 1, PSA 77.24, QED 0.15
Compound (SMILES): CCOc1nc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cs1
InChIKey: JFNPTHBQIWJQNK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 643.88, ALogP 9.04, HBA 8, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C(F)(F)F)nc3)cc2)nc1
InChIKey: VMGLVOXLDYLNMD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 661.79, ALogP 9.6, HBA 6, HBD 1, PSA 77.24, QED 0.15
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)nc1
InChIKey: NRQRGTDPLVJDKA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 661.79, ALogP 9.6, HBA 6, HBD 1, PSA 77.24, QED 0.15
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3cccc(C(F)(F)F)n3)cc2)nc1
InChIKey: JHOYRZAAKYTOSC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 661.79, ALogP 9.6, HBA 6, HBD 1, PSA 77.24, QED 0.15
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: DFQGDHBGRSTTHX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 637.85, ALogP 8.98, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): CCOc1cccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)n1
InChIKey: WOOSKEULIBABRR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 637.85, ALogP 8.98, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C)cn3)cc2)nc1
InChIKey: IRQIBOAVBGKTBW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 607.82, ALogP 8.89, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(F)cn3)cc2)nc1
InChIKey: RXIYTLYKWJVLSP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 611.78, ALogP 8.72, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3cncc(F)c3)cc2)nc1
InChIKey: GKVLLUZKLDCBMI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 611.78, ALogP 8.72, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3cccnc3)cc2)nc1
InChIKey: NOUDUNZGBPIGQQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 593.79, ALogP 8.58, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccccn3)cc2)nc1
InChIKey: UGAVYVQBJKBLTG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 593.79, ALogP 8.58, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(=O)[nH]c3)cc2)nc1
InChIKey: HEPJEQVMKHBJMY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 609.79, ALogP 7.87, HBA 6, HBD 2, PSA 97.21, QED 0.16
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)c[n+]5[O-])ccc43)cc2)cn1
InChIKey: KJYBOTVPAKEXAF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 653.85, ALogP 8.22, HBA 7, HBD 1, PSA 100.52, QED 0.08
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)cc4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: FTMCPIVKJKWNQD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.67, ALogP 7.09, HBA 6, HBD 1, PSA 86.47, QED 0.19
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c([S+]([O-])C(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: UUIAEJBYJQLEJV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 653.85, ALogP 7.99, HBA 7, HBD 1, PSA 109.53, QED 0.14
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(C(=O)CC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: VHJXMQOKXJGXPO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 647.82, ALogP 8.7, HBA 7, HBD 1, PSA 103.54, QED 0.13
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(C(=O)Cc4ccccc4)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: LVKNTVIWVXRKPM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 667.81, ALogP 8.51, HBA 7, HBD 1, PSA 103.54, QED 0.12
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: NFXDSDWZGBKQCY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 417.39, ALogP 4.45, HBA 5, HBD 1, PSA 67.6, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: ZEWGQRPXLQDDLR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.38, ALogP 3.84, HBA 6, HBD 1, PSA 80.49, QED 0.69
Compound (SMILES): O=C(Nc1cnc(N2CCOCC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: HMNPFHJNEURHNP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.36, ALogP 3.24, HBA 7, HBD 1, PSA 93.38, QED 0.69
Compound (SMILES): O=C(Nc1cnc(N2CCOCC2)s1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: VFGPJUSSSVUVHW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.4, ALogP 3.91, HBA 7, HBD 1, PSA 80.49, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nc(-c2ccccc2)oc1Cl
InChIKey: QRBGHYWWUNTFCH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.82, ALogP 3.48, HBA 6, HBD 1, PSA 80.49, QED 0.74
Compound (SMILES): CCc1oc(-c2ccccc2)nc1C(=O)Nc1ccc(N2CCOCC2)nc1
InChIKey: OKFNGBSHUCUBEU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.43, ALogP 3.39, HBA 6, HBD 1, PSA 80.49, QED 0.73
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1cc(-c2ccccc2)oc1C(F)(F)F
InChIKey: WIHHZGFYJRFSHB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.39, ALogP 4.45, HBA 5, HBD 1, PSA 67.6, QED 0.68
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(N2CCOCC2)nc1
InChIKey: YWKLVBZNIDNGPW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 380.47, ALogP 3.6, HBA 6, HBD 1, PSA 67.35, QED 0.75
Compound (SMILES): Cc1nc(-c2ccccc2)oc1C(=O)Nc1ccc(N2CCOCC2)nc1
InChIKey: DKCOBYSPEYENJA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.41, ALogP 3.13, HBA 6, HBD 1, PSA 80.49, QED 0.77
Compound (SMILES): Cc1nc(-c2ccccc2)ncc1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: VUUMAMRHUGVWQE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 374.44, ALogP 3.54, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: YBUUWYSQJCKKOC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.39, ALogP 4.85, HBA 5, HBD 1, PSA 71.26, QED 0.64
Compound (SMILES): COCCNc1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: ATVVWCUBVDUYSI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 406.36, ALogP 4.07, HBA 6, HBD 2, PSA 89.28, QED 0.58