Compound Detail

CHEMBL372807

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COc1cc(/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL372807
Phase	Preclinical
Structure Type	MOL
InChI Key	GRXAAIBPDTYJKW-BJMVGYQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.0

MW (Da)

4.33

ALogP

HBA

HBD

61.9

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 1 CHEMBL2413	IC50	9.0	8.4233	1.0	3
C-C chemokine receptor type 1 CHEMBL3872	IC50	8.4	8.4	4.0	1

Parameter	Value	Units	Species
AUC	158.0	ng.hr.mL-1	Rattus norvegicus
Cmax	80.0	nM	Rattus norvegicus
F	83.0	%	Rattus norvegicus
T1/2	5.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 1	IC50	=	1.0	nM	9.0	Antagonistic activity at rat CCR1 in CHO-K1 cells	16198561
C-C chemokine receptor type 1	IC50	=	4.0	nM	8.4	Antagonistic activity at mouse CCR1 in CHO-K1 cells	16198561
C-C chemokine receptor type 1	IC50	=	7.0	nM	8.15	Antagonistic activity at human CCR1 in CHO-K1 cells	16198561
C-C chemokine receptor type 1	IC50	=	7.5	nM	8.12	Inhibitory effect on transwell chemotaxis induced by 1 nM MIP-1alpha in mouse pr...	16198561

PubMed	DOI	Target Context	# Activities
16198561	10.1016/j.bmcl.2005.08.057	C-C chemokine receptor type 1	5
16198561	10.1016/j.bmcl.2005.08.057	Rattus norvegicus	4

Data from ChEMBL 36 via Core Engine