Compound Detail

CHEMBL3799266

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Clc1ccc(CNc2ccnc(N3CCC4(CCN(CC5CCCN5)C4)CC3)n2)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3799266
Phase	Preclinical
Structure Type	MOL
InChI Key	ZALVCIBELBSJOR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.5

MW (Da)

4.44

ALogP

HBA

HBD

56.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 8.1

Kd 1 meas. best 6.7

Ki 1 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 4 CHEMBL2414	Ki	8.8	8.8	1.6	1
C-C chemokine receptor type 4 CHEMBL2414	IC50	8.1	8.1	7.9	1
C-C chemokine receptor type 4 CHEMBL2414	Kd	6.7	6.7	199.5	1

Parameter	Value	Units	Species
CL	15.0	mL.min-1.kg-1	Rattus norvegicus
CL	18.0	%	Rattus norvegicus
T1/2	4.0	hr	Rattus norvegicus
Vd	5.0	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 4	Ki	=	1.585	nM	8.8	Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell me...	26991939
C-C chemokine receptor type 4	IC50	=	7.943	nM	8.1	Antagonist activity at human CCR4 expressed in CHO cells by [35S]GTPgammaS assay	26991939
C-C chemokine receptor type 4	Kd	=	199.53	nM	6.7	Antagonist activity at CCR4 in human PBMC assessed as inhibition of actin polyme...	26991939

PubMed	DOI	Target Context	# Activities
26991939	10.1016/j.ejmech.2016.02.058	Rattus norvegicus	4
26991939	10.1016/j.ejmech.2016.02.058	C-C chemokine receptor type 4	3
26991939	10.1016/j.ejmech.2016.02.058	No relevant target	1
26991939	10.1016/j.ejmech.2016.02.058	Molecular identity unknown	1

Data from ChEMBL 36 via Core Engine