Compound Detail

CHEMBL2419599

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CNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2419599
Phase	Preclinical
Structure Type	MOL
InChI Key	FMDTZKACBQCRLG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.6

MW (Da)

3.19

ALogP

HBA

HBD

92.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetyl-CoA carboxylase 2 CHEMBL4829	IC50	8.22	8.205	6.0	2
Acetyl-CoA carboxylase 1 CHEMBL3351	IC50	7.75	7.715	18.0	2

Parameter	Value	Units	Species
CL	25.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetyl-CoA carboxylase 2	IC50	=	6.0	nM	8.22	Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-...	23981033
Acetyl-CoA carboxylase 2	IC50	=	6.4	nM	8.19	Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured usin...	-
Acetyl-CoA carboxylase 1	IC50	=	18.0	nM	7.75	Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-...	23981033
Acetyl-CoA carboxylase 1	IC50	=	21.0	nM	7.68	Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with ...	-

PubMed	DOI	Target Context	# Activities
23981033	10.1021/jm401033t	ADMET	1
23981033	10.1021/jm401033t	Liver microsomes	1
23981033	10.1021/jm401033t	No relevant target	1
23981033	10.1021/jm401033t	Acetyl-CoA carboxylase 1	1
23981033	10.1021/jm401033t	Acetyl-CoA carboxylase 2	1

Data from ChEMBL 36 via Core Engine