Compound Detail

CHEMBL1289203

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CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccc(C)cc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1289203
Phase	Preclinical
Structure Type	MOL
InChI Key	JQPQRYDIQFLFAA-MGDCHWCSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.6

MW (Da)

3.78

ALogP

HBA

HBD

90.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 2 CHEMBL4015	IC50	8.85	8.745	1.4	2
C-C chemokine receptor type 2 CHEMBL5412	IC50	8.68	8.285	2.1	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 2	IC50	=	1.4	nM	8.85	Antagonist activity at human CCR2 assessed as inhibition of MCP1 induced chemota...	21036044
C-C chemokine receptor type 2	IC50	=	2.1	nM	8.68	Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter	21036044
C-C chemokine receptor type 2	IC50	=	2.3	nM	8.64	Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter	21036044
C-C chemokine receptor type 2	IC50	=	12.9	nM	7.89	Antagonist activity at mouse CCR2 assessed as inhibition of MCP1 induced chemota...	21036044
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	11000.0	nM	4.96	Inhibition of human ERG	21036044

PubMed	DOI	Target Context	# Activities
21036044	10.1016/j.bmcl.2010.10.020	C-C chemokine receptor type 2	4
21036044	10.1016/j.bmcl.2010.10.020	Serum	2
21036044	10.1016/j.bmcl.2010.10.020	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine