Compound Detail

CHEMBL1766813

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COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1766813
Phase	Preclinical
Structure Type	MOL
InChI Key	QEZWDFXCTTZZRI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.4

MW (Da)

4.09

ALogP

HBA

HBD

80.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.42

EC50 3 meas. best 6.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Diacylglycerol O-acyltransferase 1 CHEMBL6009	IC50	7.42	7.42	38.0	4
Diacylglycerol O-acyltransferase 1 CHEMBL6129	IC50	6.92	6.92	120.0	1
Diacylglycerol O-acyltransferase 1 CHEMBL6009	EC50	6.18	6.18	660.0	3

Parameter	Value	Units	Species
AUC	6156.0	ng.hr.mL-1	Rattus norvegicus
AUC	47158.0	ng.hr.mL-1	Rattus norvegicus
CL	13.5	mL.min-1.kg-1	Rattus norvegicus
CL	6.5	mL.min-1.kg-1	Homo sapiens
CL	6.5	mL.min-1.kg-1	Rattus norvegicus
CL	13.5	mL.min-1.kg-1	Rattus norvegicus
Cmax	24263.18	nM	Rattus norvegicus
Cmax	2600.0	nM	Rattus norvegicus
Cmax	7800.0	nM	Rattus norvegicus
Cmax	12200.0	nM	Rattus norvegicus
F	77.0	%	Rattus norvegicus
F	77.0	%	Rattus norvegicus
Fu	0.015	-	Homo sapiens
T1/2	1.95	hr	Rattus norvegicus
Tmax	1.0	hr	Rattus norvegicus
Vd	1.6	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Diacylglycerol O-acyltransferase 1	IC50	=	38.0	nM	7.42	Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1...	21413799
Diacylglycerol O-acyltransferase 1	IC50	=	38.0	nM	7.42	Inhibition of human DGAT1 using [14C]palmitic acid by TLC analysis	21413799
Diacylglycerol O-acyltransferase 1	IC50	=	38.0	nM	7.42	Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate ...	22001092
Diacylglycerol O-acyltransferase 1	IC50	=	38.0	nM	7.42	Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol ...	23317570
Diacylglycerol O-acyltransferase 1	IC50	=	120.0	nM	6.92	Inhibition of rat DGAT1	22001092
Diacylglycerol O-acyltransferase 1	EC50	=	661.0	nM	6.18	Inhibition of human DGAT1 expressed in CHO-K1 cells after 1 hr using palmitoyl-1...	21413799
Diacylglycerol O-acyltransferase 1	EC50	=	660.0	nM	6.18	Inhibition of human DGAT1 expressed in CHO-K1 cells after 1 hr using [14C]palmit...	21413799
Diacylglycerol O-acyltransferase 1	EC50	=	660.0	nM	6.18	Inhibition of human DGAT1 expressed in CHOK1 cells using 14C palmitic acid as su...	22001092

PubMed	DOI	Target Context	# Activities
22001092	10.1016/j.bmcl.2011.09.039	Rattus norvegicus	25
21413799	10.1021/jm101580m	Diacylglycerol O-acyltransferase 1	4
21413799	10.1021/jm101580m	Rattus norvegicus	3
22001092	10.1016/j.bmcl.2011.09.039	Diacylglycerol O-acyltransferase 1	3
22001092	10.1016/j.bmcl.2011.09.039	Nucleic Acid	3
21413799	10.1021/jm101580m	Voltage-gated inwardly rectifying potassium channel KCNH2	2
21413799	10.1021/jm101580m	Unchecked	2
22001092	10.1016/j.bmcl.2011.09.039	Unchecked	2
22001092	10.1016/j.bmcl.2011.09.039	No relevant target	2
22001092	10.1016/j.bmcl.2011.09.039	Hepatocyte	2
23317570	10.1016/j.bmcl.2012.12.040	Diacylglycerol O-acyltransferase 1	1
22001092	10.1016/j.bmcl.2011.09.039	Cavia porcellus	1
22001092	10.1016/j.bmcl.2011.09.039	Voltage-gated inwardly rectifying potassium channel KCNH2	1
22001092	10.1016/j.bmcl.2011.09.039	Salmonella typhimurium	1
22001092	10.1016/j.bmcl.2011.09.039	ADMET	1
22001092	10.1016/j.bmcl.2011.09.039	Serum	1
21413799	10.1021/jm101580m	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine