Compound Detail

CHEMBL200242

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CN(C)CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200242
Phase	Preclinical
Structure Type	MOL
InChI Key	PANTVKZNEGNKCZ-WUXMJOGZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.0

MW (Da)

3.87

ALogP

HBA

HBD

55.9

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 1 CHEMBL2413	IC50	8.05	7.74	9.0	4
C-C chemokine receptor type 1 CHEMBL3872	IC50	7.4	7.4	40.0	1

Parameter	Value	Units	Species
AUC	1071.0	ng.hr.mL-1	Rattus norvegicus
Cmax	407.0	nM	Rattus norvegicus
F	77.0	%	Rattus norvegicus
T1/2	2.92	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 1	IC50	=	9.0	nM	8.05	Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium ...	16198561
C-C chemokine receptor type 1	IC50	=	10.0	nM	8.0	Antagonistic activity at rat CCR1 in CHO-K1 cells	16198561
C-C chemokine receptor type 1	IC50	=	30.0	nM	7.52	Antagonistic activity at human CCR1 in CHO-K1 cells	16198561
C-C chemokine receptor type 1	IC50	=	40.0	nM	7.4	Antagonistic activity at mouse CCR1 in CHO-K1 cells	16198561
C-C chemokine receptor type 1	IC50	=	41.0	nM	7.39	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