Compound Detail

CHEMBL233047

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CCN(CC)C(C)CCCNc1nccc(NCc2ccc(Cl)cc2Cl)n1.N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL233047
Phase	Preclinical
Structure Type	MOL
InChI Key	KFRLFSINCZBZEZ-UHFFFAOYSA-N
Parent Compound	CHEMBL1182360
Active Moiety	CHEMBL1182360

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.4

MW (Da)

5.32

ALogP

HBA

HBD

53.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 4 CHEMBL2414	IC50	6.55	5.9833	280.0	3
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 4	IC50	=	280.0	nM	6.55	Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells	17098428
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	300.0	nM	6.52	Inhibition of hERG	17098428
C-C chemokine receptor type 4	IC50	=	800.0	nM	6.1	Antagonist activity at human CCR4 expressed in CEMS529 cells assessed as effect ...	17098428
C-C chemokine receptor type 4	IC50	=	5000.0	nM	5.3	Inhibition of MDC-induced chemotaxis in L1.2 cells expressing CCR4	17098428

PubMed	DOI	Target Context	# Activities
17098428	10.1016/j.bmcl.2006.10.091	C-C chemokine receptor type 4	3
17098428	10.1016/j.bmcl.2006.10.091	ADMET	2
17098428	10.1016/j.bmcl.2006.10.091	Voltage-gated inwardly rectifying potassium channel KCNH2	1
17098428	10.1016/j.bmcl.2006.10.091	Hepatocyte	1
17098428	10.1016/j.bmcl.2006.10.091	Cytochrome P450	1

Data from ChEMBL 36 via Core Engine