Compound Detail

CHEMBL5686988

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Cc1cc(C(F)(F)F)nn1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5686988
Phase	Preclinical
Structure Type	MOL
InChI Key	QMYJCXRORUYBJP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

654.0

MW (Da)

5.54

ALogP

HBA

HBD

113.3

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
2-acylglycerol O-acyltransferase 2 CHEMBL3603729	IC50	8.96	8.96	1.1	1
2-acylglycerol O-acyltransferase 2 CHEMBL2439944	IC50	8.68	8.68	2.1	1

Parameter	Value	Units	Species
AUC	1120.0	ng.hr.mL-1	Mus musculus
CL	27.0	mL.min-1.g-1	Mus musculus
CL	7.85	mL.min-1.kg-1	Mus musculus
F	52.0	%	Mus musculus
MRT	2.6	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
2-acylglycerol O-acyltransferase 2	IC50	=	1.1	nM	8.96	Inhibition of N-terminal FLAG-tagged full-length mouse MGAT2 expressed in human ...	26100443
2-acylglycerol O-acyltransferase 2	IC50	=	2.1	nM	8.68	Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human ...	26100443

PubMed	DOI	Target Context	# Activities
26100443	10.1016/j.bmc.2015.06.003	ADMET	7
26100443	10.1016/j.bmc.2015.06.003	2-acylglycerol O-acyltransferase 2	2
26100443	10.1016/j.bmc.2015.06.003	NIH3T3	2
26100443	10.1016/j.bmc.2015.06.003	No relevant target	1

Data from ChEMBL 36 via Core Engine