Compound Detail

CHEMBL2036782

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CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2036782
Phase	Preclinical
Structure Type	MOL
InChI Key	OOGWCCRYNCAIBK-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.4

MW (Da)

2.35

ALogP

HBA

HBD

67.9

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.46

Kd 1 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 2 CHEMBL4015	IC50	8.46	8.33	3.5	3
C-C chemokine receptor type 2 CHEMBL4015	Kd	8.46	8.46	3.5	1
C-C chemokine receptor type 5 CHEMBL274	IC50	7.66	7.66	22.0	1
C-C chemokine receptor type 2 CHEMBL1293204	IC50	6.7	6.7	200.0	1
C-C chemokine receptor type 2 CHEMBL5412	IC50	5.92	5.92	1200.0	1
Unchecked CHEMBL612545	IC50	5.8	5.8	1600.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.77	4.495	17000.0	2

Parameter	Value	Units	Species
CL	30.0	mL.min-1.kg-1	Rattus norvegicus
CL	17.0	mL.min-1.kg-1	Canis lupus familiaris
F	11.0	%	Rattus norvegicus
F	83.0	%	Canis lupus familiaris
T1/2	3.0	hr	Rattus norvegicus
T1/2	9.1	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 2	IC50	=	3.5	nM	8.46	Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell...	22608963
C-C chemokine receptor type 2	Kd	=	3.467	nM	8.46	Antagonist activity at human CCR2 in human peripheral whole blood assessed as in...	22608963
C-C chemokine receptor type 2	IC50	=	5.1	nM	8.29	Inhibition of MCP1-induced CCR2-mediated chemotaxis in human THP-1 cells	22608963
C-C chemokine receptor type 2	IC50	=	5.8	nM	8.24	Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assess...	22608963
C-C chemokine receptor type 5	IC50	=	22.0	nM	7.66	Inhibition of human CCR5 by FLIPR analysis	22608963
C-C chemokine receptor type 2	IC50	=	200.0	nM	6.7	Antagonist activity at rat CCR2 receptor expressed in human THP-1 cells assessed...	22608963
C-C chemokine receptor type 2	IC50	=	1200.0	nM	5.92	Antagonist activity at mouse CCR2 receptor expressed in human THP-1 cells assess...	22608963
Unchecked	IC50	=	1600.0	nM	5.8	Antagonist activity at dog CCR2 receptor expressed in human THP-1 cells assessed...	22608963
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	17000.0	nM	4.77	Inhibition of human ERG	22608963
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	60000.0	nM	4.22	Inhibition of human ERG by electrophysiology assay	22608963

PubMed	DOI	Target Context	# Activities
22608963	10.1016/j.bmcl.2012.04.118	C-C chemokine receptor type 2	6
22608963	10.1016/j.bmcl.2012.04.118	Rattus norvegicus	4
22608963	10.1016/j.bmcl.2012.04.118	Canis familiaris	4
22608963	10.1016/j.bmcl.2012.04.118	No relevant target	4
22608963	10.1016/j.bmcl.2012.04.118	Voltage-gated inwardly rectifying potassium channel KCNH2	2
22608963	10.1016/j.bmcl.2012.04.118	Hepatocyte	2
22608963	10.1016/j.bmcl.2012.04.118	Unchecked	2
22608963	10.1016/j.bmcl.2012.04.118	ADMET	1
22608963	10.1016/j.bmcl.2012.04.118	C-C chemokine receptor type 1	1
22608963	10.1016/j.bmcl.2012.04.118	C-C chemokine receptor type 8	1
22608963	10.1016/j.bmcl.2012.04.118	C-X-C chemokine receptor type 4	1
22608963	10.1016/j.bmcl.2012.04.118	C-X-C chemokine receptor type 5	1
22608963	10.1016/j.bmcl.2012.04.118	C-C chemokine receptor type 5	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine