Compound Detail

CHEMBL437359

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C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)C2)CC[C@]12C=Cc1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL437359
Phase	Preclinical
Structure Type	MOL
InChI Key	RXHGFTDZRGDCPK-PATLUPQASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.6

MW (Da)

6.72

ALogP

HBA

HBD

32.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 2 CHEMBL4015	IC50	9.64	9.0	0.2	5
C-C chemokine receptor type 2 CHEMBL5412	IC50	8.1	8.1	8.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 2	IC50	=	0.23	nM	9.64	Inhibition of chemotaxis in human MCP1 monocytes	17482462
C-C chemokine receptor type 2	IC50	=	0.63	nM	9.2	Inhibition of Ca2+ flux in human monocytes	17482462
C-C chemokine receptor type 2	IC50	=	1.9	nM	8.72	Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells	17482462
C-C chemokine receptor type 2	IC50	=	1.9	nM	8.72	Antagonist activity at human CCR2b receptor	18258426
C-C chemokine receptor type 2	IC50	=	1.905	nM	8.72	Antagonist activity at human CCR2b receptor	18258426
C-C chemokine receptor type 2	IC50	=	8.0	nM	8.1	Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells	17482462

PubMed	DOI	Target Context	# Activities
17482462	10.1016/j.bmcl.2007.04.053	C-C chemokine receptor type 2	4
18258426	10.1016/j.bmcl.2008.01.023	C-C chemokine receptor type 2	2

Data from ChEMBL 36 via Core Engine