lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: IOUMBCGOXOKZAE-CLIYFGAVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using chromogenic substrate S2302 by dixon plot analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 650.69, ALogP 1.61, HBA 11, HBD 6, PSA 190.36, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)cn1
InChIKey: IINJMWYMLCBENL-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.38, ALogP 1.96, HBA 7, HBD 1, PSA 93.76, QED 0.53
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5)nn34)cccc12
InChIKey: UKMNXWVOVNJJBT-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 3.22, HBA 5, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): CCCCCCCCN1SCCC1=O
InChIKey: AVGVFDSUDIUXEU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL assessed as inhibition of 2-oleoylglycerol hydrolysis preincubated for 10 mins by LC/MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 215.36, ALogP 3.23, HBA 2, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): CCCCCCCCn1sc2ccccc2c1=O
InChIKey: WVGPLHUTLSZSGX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL assessed as [3H]oleoylglycerol hydrolysis after 10 mins by liquid scintillation counting
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 263.41, ALogP 4.42, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): O=c1c2ccccc2sn1Cc1ccc(-c2ccccc2)cc1
InChIKey: FHROBWGUVPLIEO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counting
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 317.41, ALogP 4.78, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): CCCCCCCCOc1noc2ccccc12
InChIKey: QFZXDEJEOQSSAC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counting
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 247.34, ALogP 4.57, HBA 3, HBD 0, PSA 35.26, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6ccccc6n5)ccc43)cc2)cn1
InChIKey: CFYSRLSRJHAWDX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 659.85, ALogP 9.43, 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(OCc5cnc6ccccc6n5)ccc43)cc2)cn1
InChIKey: VILIXWVCAGLOCT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 660.84, ALogP 8.83, HBA 8, HBD 1, PSA 99.36, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6cc(F)ccc6n5)ccc43)cc2)cn1
InChIKey: ZCLRNMGXXISXBG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 677.84, ALogP 9.57, 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(OCc5ccc6ccc(F)cc6n5)ccc43)cc2)cn1
InChIKey: NYMDWHNSBRZCCH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 677.84, ALogP 9.57, 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(OCc5ccc6cc(C)ccc6n5)ccc43)cc2)cn1
InChIKey: JIIIXMIQTKYOKR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 673.88, ALogP 9.74, 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(OCc5cn6ccccc6n5)ccc43)cc2)cn1
InChIKey: HLYCGSYGOOHELT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 648.83, ALogP 8.53, HBA 8, HBD 1, PSA 90.88, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc6ccccc6[nH]5)ccc43)cc2)cn1
InChIKey: RNNNYOOHLXYBRY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 647.84, ALogP 9.36, HBA 6, HBD 2, PSA 89.37, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncccc5C)ccc43)cc2)cn1
InChIKey: COAQRGYDJFLOJB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)ccn5)ccc43)cc2)cn1
InChIKey: LRSJXPMSXKGEGX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: WMWGEXYVYKDABP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): CC/C=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1
InChIKey: VRTIPIUNHQTBEU-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: Ki = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.35, ALogP 2.67, HBA 3, HBD 1, PSA 41.57, QED 0.84
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: Ki = 5380 nM (pChEMBL 5.269999980926514)
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: Ki = 5240 nM (pChEMBL 5.28000020980835)
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: 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 = 23100 nM (pChEMBL 4.639999866485596)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE incubated for 12 mins before addition of butyrylcholine iodide substrate by spectrophotometric analysis
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 274.13, ALogP 1.58, HBA 5, HBD 0, PSA 61.83, QED 0.43
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), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase by spectrometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
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 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.39, ALogP 4.67, HBA 5, HBD 2, PSA 92.92, QED 0.48
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
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 0.293 nM (pChEMBL 9.529999732971191)
Descriptors: MW 317.37, ALogP 1.49, HBA 7, HBD 2, PSA 102.38, QED 0.76
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 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 351.82, ALogP 2.15, HBA 7, HBD 2, PSA 102.38, QED 0.75
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: 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 = 9 nM (pChEMBL 8.050000190734863)
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: 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 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: 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 = 1549 nM (pChEMBL 5.809999942779541)
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: 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 = 172 nM (pChEMBL 6.760000228881836)
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 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: 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 = 197 nM (pChEMBL 6.710000038146973)
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: 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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 400.51, ALogP 1.66, HBA 8, HBD 1, PSA 82.84, QED 0.71
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: Antagonist activity at human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.43, ALogP 1.41, HBA 7, HBD 2, PSA 102.38, QED 0.72
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: Antagonist activity at human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 331.4, ALogP 1.8, HBA 7, HBD 2, PSA 102.38, QED 0.76
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: 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 = 9 nM (pChEMBL 8.050000190734863)
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: 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 = 25.19 nM (pChEMBL 7.599999904632568)
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: 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 = 10 nM (pChEMBL 8)
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: 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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.48, ALogP 2.28, HBA 7, HBD 1, PSA 79.6, QED 0.74
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: 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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 359.46, ALogP 1.72, HBA 7, HBD 2, PSA 102.38, QED 0.72
Compound (SMILES): CCNc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1
InChIKey: KGAAVMQKNCVQOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: IC50 = 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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 2424 nM (pChEMBL 5.619999885559082)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 556 nM (pChEMBL 6.25)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
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: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
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 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
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 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
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 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
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 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
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 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
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 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 3420 nM (pChEMBL 5.46999979019165)
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 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 417.39, ALogP 4.45, HBA 5, HBD 1, PSA 67.6, QED 0.68