Compound Detail

CHEMBL2419591

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CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(Cl)c4c3)CC1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2419591
Phase	Preclinical
Structure Type	MOL
InChI Key	HJYPOOSQUPLKLU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.9

MW (Da)

3.13

ALogP

HBA

HBD

95.9

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetyl-CoA carboxylase 2 CHEMBL4829	IC50	8.4	8.285	4.0	2
Acetyl-CoA carboxylase 1 CHEMBL3351	IC50	7.77	7.705	17.0	2

Parameter	Value	Units	Species
CL	8.0	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	=	4.0	nM	8.4	Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured usin...	-
Acetyl-CoA carboxylase 2	IC50	=	6.7	nM	8.17	Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-...	23981033
Acetyl-CoA carboxylase 1	IC50	=	17.0	nM	7.77	Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-...	23981033
Acetyl-CoA carboxylase 1	IC50	=	23.0	nM	7.64	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	No relevant target	1
23981033	10.1021/jm401033t	Acetyl-CoA carboxylase 1	1
23981033	10.1021/jm401033t	Acetyl-CoA carboxylase 2	1
23981033	10.1021/jm401033t	Liver microsomes	1

Data from ChEMBL 36 via Core Engine