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BDBM50031503 CHEMBL3342775

SMILES: OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F

InChI Key: InChIKey=MCFBUIIRFZBRCU-RZDIXWSQSA-N

Data: 2 KI  6 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 8 hits for monomerid = 50031503   
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
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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 4.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor

ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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 1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG

ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))		BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1

ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human ACAT1

Bioorg Med Chem Lett 29: 1182-1186 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.025
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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n/an/a 3.90n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1

Bioorg Med Chem Lett 29: 1182-1186 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.025
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))		BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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n/an/a 23n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1

Bioorg Med Chem Lett 29: 1182-1186 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.025
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT1

ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))		BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1

ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair