Compound Detail

CHEMBL196860

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C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1NC(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL196860
Phase	Preclinical
Structure Type	MOL
InChI Key	SMUIBVXQXIDYSQ-FUVBFXSKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.9

MW (Da)

3.72

ALogP

HBA

HBD

78.7

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 1 CHEMBL2413	IC50	9.05	7.9	0.9	4
C-C chemokine receptor type 1 CHEMBL3872	IC50	6.52	6.52	300.0	1

Parameter	Value	Units	Species
AUC	487.0	ng.hr.mL-1	Rattus norvegicus
Cmax	934.0	nM	Rattus norvegicus
F	90.0	%	Rattus norvegicus
T1/2	11.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 1	IC50	=	0.9	nM	9.05	Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium ...	16198561
C-C chemokine receptor type 1	IC50	=	16.0	nM	7.8	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 rat CCR1 in CHO-K1 cells	16198561
C-C chemokine receptor type 1	IC50	=	45.0	nM	7.35	Inhibitory effect on transwell chemotaxis induced by 1 nM MIP-1alpha in mouse pr...	16198561
C-C chemokine receptor type 1	IC50	=	300.0	nM	6.52	Antagonistic activity at mouse CCR1 in CHO-K1 cells	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