Compound Detail

CHEMBL496356

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COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL496356
Phase	Preclinical
Structure Type	MOL
InChI Key	MMYMTFWMJSXBLE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.0

MW (Da)

4.72

ALogP

HBA

HBD

83.0

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 4 CHEMBL2414	IC50	7.72	7.68	19.0	2
C-C chemokine receptor type 4 CHEMBL5410	IC50	7.24	7.24	58.0	1

Parameter	Value	Units	Species
AUC	1014.0	ng.hr.mL-1	Mus musculus
AUC	1749.0	ng.hr.mL-1	Mus musculus
CL	5047.0	mL.min-1.kg-1	Homo sapiens
Cmax	271.46	nM	Mus musculus
Cmax	511.67	nM	Mus musculus
Tmax	2.0	hr	Mus musculus
Tmax	2.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 4	IC50	=	19.0	nM	7.72	Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells asse...	19081254
C-C chemokine receptor type 4	IC50	=	23.0	nM	7.64	Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells asse...	19081254
C-C chemokine receptor type 4	IC50	=	58.0	nM	7.24	Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells asse...	19081254

PubMed	DOI	Target Context	# Activities
19081254	10.1016/j.bmc.2008.11.020	Mus musculus	10
19081254	10.1016/j.bmc.2008.11.020	C-C chemokine receptor type 4	3
19081254	10.1016/j.bmc.2008.11.020	Liver microsomes	1

Data from ChEMBL 36 via Core Engine