Compound Detail

CHEMBL200629

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COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200629
Phase	Preclinical
Structure Type	MOL
InChI Key	JKAIKDYLOFOXMP-YXMGTMDOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.9

MW (Da)

4.19

ALogP

HBA

HBD

61.9

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 1 CHEMBL2413	IC50	8.82	8.02	1.5	4
C-C chemokine receptor type 1 CHEMBL3872	IC50	7.3	7.3	50.0	1

Parameter	Value	Units	Species
AUC	750.0	ng.hr.mL-1	Rattus norvegicus
Cmax	396.0	nM	Rattus norvegicus
F	100.0	%	Rattus norvegicus
T1/2	4.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 1	IC50	=	1.5	nM	8.82	Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium ...	16198561
C-C chemokine receptor type 1	IC50	=	4.0	nM	8.4	Antagonistic activity at human CCR1 in CHO-K1 cells	16198561
C-C chemokine receptor type 1	IC50	=	20.0	nM	7.7	Antagonistic activity at rat CCR1 in CHO-K1 cells	16198561
C-C chemokine receptor type 1	IC50	=	50.0	nM	7.3	Antagonistic activity at mouse CCR1 in CHO-K1 cells	16198561
C-C chemokine receptor type 1	IC50	=	69.7	nM	7.16	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