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BDBM50031502 CHEMBL3342774

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-RHNCMZPLSA-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 = 50031502   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
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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 7.00E+3n/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
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
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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 8.00E+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
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))		BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
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 2.5n/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))		BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
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))		BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
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 2.5n/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))		BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
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 8n/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))		BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
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))		BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
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 8n/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