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Compile Data Set for Download or QSAR

Found 204 hits of ic50 data for polymerid = 7016   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50073989
PNG
(1,1,1-Trifluoro-7-phenyl-heptan-2-one | 1,1,1-Trif...)
Show SMILES FC(F)(F)C(=O)CCCCCc1ccccc1
Show InChI InChI=1S/C13H15F3O/c14-13(15,16)12(17)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
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n/an/a 0.5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Triacylglycerol hydrolase


J Med Chem 48: 1849-56 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50073989
PNG
(1,1,1-Trifluoro-7-phenyl-heptan-2-one | 1,1,1-Trif...)
Show SMILES FC(F)(F)C(=O)CCCCCc1ccccc1
Show InChI InChI=1S/C13H15F3O/c14-13(15,16)12(17)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
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n/an/a 0.5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50262188
PNG
(1-(1,2,4-Oxadiazol-5-yl)-7-phenylheptan-1-one | CH...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncno1
Show InChI InChI=1S/C15H18N2O2/c18-14(15-16-12-17-19-15)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
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n/an/a 0.700n/an/an/an/an/an/a



Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 51: 4392-403 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50161518
PNG
(1-(oxazolo[4,5-b]pyridin-2-yl)-6-phenylhexan-1-one...)
Show SMILES O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C18H18N2O2/c21-15(18-20-17-16(22-18)12-7-13-19-17)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2
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n/an/a 1n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50161518
PNG
(1-(oxazolo[4,5-b]pyridin-2-yl)-6-phenylhexan-1-one...)
Show SMILES O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C18H18N2O2/c21-15(18-20-17-16(22-18)12-7-13-19-17)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2
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n/an/a 1n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Triacylglycerol hydrolase


J Med Chem 48: 1849-56 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50073974
PNG
(1,1,1-Trifluoro-8-phenyl-octan-2-one | 1,1,1-Trifl...)
Show SMILES FC(F)(F)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C14H17F3O/c15-14(16,17)13(18)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2
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n/an/a 1n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50073974
PNG
(1,1,1-Trifluoro-8-phenyl-octan-2-one | 1,1,1-Trifl...)
Show SMILES FC(F)(F)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C14H17F3O/c15-14(16,17)13(18)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2
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n/an/a 1n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Triacylglycerol hydrolase


J Med Chem 48: 1849-56 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50073977
PNG
(1,1,1-Trifluoro-nonan-2-one | 1,1,1-trifluorononan...)
Show SMILES CCCCCCCC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O/c1-2-3-4-5-6-7-8(13)9(10,11)12/h2-7H2,1H3
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n/an/a 2n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Triacylglycerol hydrolase


J Med Chem 48: 1849-56 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50073977
PNG
(1,1,1-Trifluoro-nonan-2-one | 1,1,1-trifluorononan...)
Show SMILES CCCCCCCC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O/c1-2-3-4-5-6-7-8(13)9(10,11)12/h2-7H2,1H3
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM23316
PNG
(7-phenyl-1-{pyrido[2,3-d][1,3]oxazol-2-yl}heptan-1...)
Show SMILES O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C19H20N2O2/c22-16(19-21-18-17(23-19)13-8-14-20-18)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14H,1-2,4,7,9,12H2
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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Triacylglycerol hydrolase


J Med Chem 48: 1849-56 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM23316
PNG
(7-phenyl-1-{pyrido[2,3-d][1,3]oxazol-2-yl}heptan-1...)
Show SMILES O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C19H20N2O2/c22-16(19-21-18-17(23-19)13-8-14-20-18)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14H,1-2,4,7,9,12H2
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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50163190
PNG
(2,2,2-Trifluoro-1-phenyl-ethanone | CHEMBL293277)
Show SMILES FC(F)(F)C(=O)c1ccccc1
Show InChI InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Triacylglycerol hydrolase


J Med Chem 48: 1849-56 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50372373
PNG
(CHEMBL261172)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)c1ncco1
Show InChI InChI=1S/C18H15NO2/c20-17(18-19-12-13-21-18)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,12-13H,8,11H2
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n/an/a 4.5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 51: 937-47 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195575
PNG
((R)-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H-1...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50073987
PNG
(1,1,1-Trifluoro-9-phenyl-nonan-2-one | 1,1,1-trifl...)
Show SMILES FC(F)(F)C(=O)CCCCCCCc1ccccc1
Show InChI InChI=1S/C15H19F3O/c16-15(17,18)14(19)12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2
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n/an/a 5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Triacylglycerol hydrolase


J Med Chem 48: 1849-56 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195574
PNG
((R)-(2-phenylpiperidin-1-yl)(3-(4-(pyridin-3-yl)ph...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195572
PNG
((R)-N,N-dimethyl-4'-(2-(2-phenylpiperidine-1-c...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-29-33(30-26)28(34)32-19-7-6-10-27(32)24-8-4-3-5-9-24/h3-5,8-9,11-18,20,27H,6-7,10,19H2,1-2H3/t27-/m1/s1
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n/an/a<5n/an/an/an/an/an/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195571
PNG
((R)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m1/s1
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n/an/a<5n/an/an/an/an/an/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195570
PNG
((S)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m0/s1
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n/an/a<5n/an/an/an/an/an/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50073987
PNG
(1,1,1-Trifluoro-9-phenyl-nonan-2-one | 1,1,1-trifl...)
Show SMILES FC(F)(F)C(=O)CCCCCCCc1ccccc1
Show InChI InChI=1S/C15H19F3O/c16-15(17,18)14(19)12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2
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n/an/a 5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50161525
PNG
(1-(oxazolo[4,5-b]pyridin-2-yl)-9-phenylnonan-1-one...)
Show SMILES O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C21H24N2O2/c24-18(21-23-20-19(25-21)15-10-16-22-20)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16H,1-4,6,9,11,14H2
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n/an/a 5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50161520
PNG
(1-(oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one...)
Show SMILES O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C20H22N2O2/c23-17(20-22-19-18(24-20)14-9-15-21-19)13-8-3-1-2-5-10-16-11-6-4-7-12-16/h4,6-7,9,11-12,14-15H,1-3,5,8,10,13H2
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n/an/a 5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371964
PNG
(CHEMBL273139)
Show SMILES CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3O3S/c1-2-3-4-5-6-7-8-18(16,17)9-10(15)11(12,13)14/h2-9H2,1H3
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n/an/a 5.40n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 1 after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371961
PNG
(CHEMBL270373)
Show SMILES CCCCCCCCS(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3O2S/c1-2-3-4-5-6-7-8-17(16)9-10(15)11(12,13)14/h2-9H2,1H3
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n/an/a 5.5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 1 after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195573
PNG
((R)-4'-(1-(2-phenylpiperidine-1-carbonyl)-1H-1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1ncn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C26H25N5O3S/c27-35(33,34)23-15-13-20(14-16-23)19-9-11-22(12-10-19)25-28-18-31(29-25)26(32)30-17-5-4-8-24(30)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,24H,4-5,8,17H2,(H2,27,33,34)/t24-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50073985
PNG
(1,1,1-Trifluoro-undecan-2-one | 1,1,1-trifluoround...)
Show SMILES CCCCCCCCCC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3O/c1-2-3-4-5-6-7-8-9-10(15)11(12,13)14/h2-9H2,1H3
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Triacylglycerol hydrolase


J Med Chem 48: 1849-56 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50073985
PNG
(1,1,1-Trifluoro-undecan-2-one | 1,1,1-trifluoround...)
Show SMILES CCCCCCCCCC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3O/c1-2-3-4-5-6-7-8-9-10(15)11(12,13)14/h2-9H2,1H3
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50163153
PNG
(1,1,1-Trifluoro-3-phenyl-propan-2-one | CHEMBL2924...)
Show SMILES FC(F)(F)C(=O)Cc1ccccc1
Show InChI InChI=1S/C9H7F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5H,6H2
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Triacylglycerol hydrolase


J Med Chem 48: 1849-56 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50161524
PNG
(7-Phenyl-1-(5-pyridin-3-yl-[1,3,4]oxadiazol-2-yl)-...)
Show SMILES O=C(CCCCCCc1ccccc1)c1nnc(o1)-c1cccnc1
Show InChI InChI=1S/C20H21N3O2/c24-18(13-7-2-1-4-9-16-10-5-3-6-11-16)20-23-22-19(25-20)17-12-8-14-21-15-17/h3,5-6,8,10-12,14-15H,1-2,4,7,9,13H2
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50262305
PNG
(1-(1,2,4-Oxadiazol-3-yl)-7-phenylheptan-1-one | CH...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncon1
Show InChI InChI=1S/C15H18N2O2/c18-14(15-16-12-19-17-15)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
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n/an/a 10n/an/an/an/an/an/a



Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 51: 4392-403 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371970
PNG
(CHEMBL89506)
Show SMILES CCCCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
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n/an/a 13n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 1 after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50372372
PNG
(CHEMBL272038)
Show SMILES O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncc(o1)C#N
Show InChI InChI=1S/C19H14N2O3/c20-12-17-13-21-19(24-17)18(22)11-8-14-6-9-16(10-7-14)23-15-4-2-1-3-5-15/h1-7,9-10,13H,8,11H2
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n/an/a 16n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 51: 937-47 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371964
PNG
(CHEMBL273139)
Show SMILES CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3O3S/c1-2-3-4-5-6-7-8-18(16,17)9-10(15)11(12,13)14/h2-9H2,1H3
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n/an/a 18n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 1 after 5 mins


Bioorg Med Chem 16: 2114-30 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50204512
PNG
(2-(7-phenylheptanoyl)oxazole-5-carbonitrile | CHEM...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)C#N
Show InChI InChI=1S/C17H18N2O2/c18-12-15-13-19-17(21-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,13H,1-2,4,7-8,11H2
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n/an/a 20n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TGH (unknown origin)


Bioorg Med Chem Lett 18: 5842-6 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50157107
PNG
(1-Benzooxazol-2-yl-6-phenyl-hexan-1-one | CHEMBL36...)
Show SMILES O=C(CCCCCc1ccccc1)c1nc2ccccc2o1
Show InChI InChI=1S/C19H19NO2/c21-17(19-20-16-12-7-8-14-18(16)22-19)13-6-2-5-11-15-9-3-1-4-10-15/h1,3-4,7-10,12,14H,2,5-6,11,13H2
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n/an/a 20n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50204512
PNG
(2-(7-phenylheptanoyl)oxazole-5-carbonitrile | CHEM...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)C#N
Show InChI InChI=1S/C17H18N2O2/c18-12-15-13-19-17(21-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,13H,1-2,4,7-8,11H2
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n/an/a 20n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 50: 1058-68 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50204493
PNG
(1-(oxazol-2-yl)-7-phenylheptan-1-one | CHEMBL22012...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncco1
Show InChI InChI=1S/C16H19NO2/c18-15(16-17-12-13-19-16)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2
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n/an/a 20n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TGH (unknown origin)


Bioorg Med Chem Lett 18: 5842-6 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50157107
PNG
(1-Benzooxazol-2-yl-6-phenyl-hexan-1-one | CHEMBL36...)
Show SMILES O=C(CCCCCc1ccccc1)c1nc2ccccc2o1
Show InChI InChI=1S/C19H19NO2/c21-17(19-20-16-12-7-8-14-18(16)22-19)13-6-2-5-11-15-9-3-1-4-10-15/h1,3-4,7-10,12,14H,2,5-6,11,13H2
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n/an/a 20n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Triacylglycerol hydrolase


J Med Chem 48: 1849-56 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50204512
PNG
(2-(7-phenylheptanoyl)oxazole-5-carbonitrile | CHEM...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)C#N
Show InChI InChI=1S/C17H18N2O2/c18-12-15-13-19-17(21-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,13H,1-2,4,7-8,11H2
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n/an/a 20n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 51: 937-47 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50204493
PNG
(1-(oxazol-2-yl)-7-phenylheptan-1-one | CHEMBL22012...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncco1
Show InChI InChI=1S/C16H19NO2/c18-15(16-17-12-13-19-16)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2
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n/an/a 20n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 51: 937-47 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50204493
PNG
(1-(oxazol-2-yl)-7-phenylheptan-1-one | CHEMBL22012...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncco1
Show InChI InChI=1S/C16H19NO2/c18-15(16-17-12-13-19-16)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2
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n/an/a 20n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 50: 1058-68 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50204493
PNG
(1-(oxazol-2-yl)-7-phenylheptan-1-one | CHEMBL22012...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncco1
Show InChI InChI=1S/C16H19NO2/c18-15(16-17-12-13-19-16)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2
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n/an/a 20n/an/an/an/an/an/a



Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 51: 4392-403 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371970
PNG
(CHEMBL89506)
Show SMILES CCCCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
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n/an/a 24n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 1 after 5 mins


Bioorg Med Chem 16: 2114-30 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50262135
PNG
(1-(1,3,4-Oxadiazol-2-yl)-7-phenylheptan-1-one | CH...)
Show SMILES O=C(CCCCCCc1ccccc1)c1nnco1
Show InChI InChI=1S/C15H18N2O2/c18-14(15-17-16-12-19-15)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
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n/an/a 25n/an/an/an/an/an/a



Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 51: 4392-403 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50228837
PNG
(2-(3-(biphenyl-4-yl)propanoyl)oxazole-5-carbonitri...)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)c1ncc(o1)C#N
Show InChI InChI=1S/C19H14N2O2/c20-12-17-13-21-19(23-17)18(22)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,13H,8,11H2
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n/an/a 26n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 51: 937-47 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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n/an/a 27n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 1 after 5 mins


Bioorg Med Chem 16: 2114-30 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50262244
PNG
(1-(1-Methyl-1H-tetrazol-5-yl)-7-phenylheptan-1-one...)
Show SMILES O=C(CCCCCCc1ccccc1)c1nc(no1)-c1ccccn1
Show InChI InChI=1S/C20H21N3O2/c24-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-22-19(23-25-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2
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n/an/a 30n/an/an/an/an/an/a



Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of TGH


J Med Chem 51: 4392-403 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50161514
PNG
(7-Phenyl-1-(5-pyridin-4-yl-[1,3,4]oxadiazol-2-yl)-...)
Show SMILES O=C(CCCCCCc1ccccc1)c1nnc(o1)-c1ccncc1
Show InChI InChI=1S/C20H21N3O2/c24-18(11-7-2-1-4-8-16-9-5-3-6-10-16)20-23-22-19(25-20)17-12-14-21-15-13-17/h3,5-6,9-10,12-15H,1-2,4,7-8,11H2
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n/an/a 30n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371959
PNG
(CHEMBL86668)
Show SMILES CCCCCCCCCCC(=O)C(F)(F)F
Show InChI InChI=1S/C12H21F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h2-10H2,1H3
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n/an/a 30n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 1 after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50161522
PNG
(6-Phenyl-1-(5-pyridin-2-yl-[1,3,4]oxadiazol-2-yl)-...)
Show SMILES O=C(CCCCCc1ccccc1)c1nnc(o1)-c1ccccn1
Show InChI InChI=1S/C19H19N3O2/c23-17(13-6-2-5-11-15-9-3-1-4-10-15)19-22-21-18(24-19)16-12-7-8-14-20-16/h1,3-4,7-10,12,14H,2,5-6,11,13H2
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n/an/a 30n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand


Bioorg Med Chem Lett 15: 1423-8 (2005)

More data for this
Ligand-Target Pair
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