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BDBM50385398 CHEMBL2036730

SMILES: OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1

InChI Key: InChIKey=NGEBYTLALFOQKI-HDJSIYSDSA-N

Data: 12 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50385398   
Target/Host
(Institution)
LigandTarget/Host
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
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DGAT1-mediated triacylglycerol synthesis in human HuTu80 cells


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Diacyl Glycerolacyltransferase 1 (DGAT-1)


(Rattus norvegicus (rat))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of rat DGAT1


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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n/an/a 0.600n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation...


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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n/an/a 1.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
BindingDB Entry DOI: 10.7270/Q2KS6T3C
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


Bioorg Med Chem Lett 24: 1790-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.028
BindingDB Entry DOI: 10.7270/Q2DR2X19
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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n/an/a>3.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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n/an/a>3.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Erg


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair