Compound Detail

CHEMBL1641813

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1641813
Phase	Preclinical
Structure Type	MOL
InChI Key	MKBQEFGSEWRCKX-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.5

MW (Da)

3.55

ALogP

HBA

HBD

75.4

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.64

Ki 1 meas. best 8.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor 2 CHEMBL5071	IC50	8.64	8.55	2.3	2
Prostaglandin D2 receptor 2 CHEMBL5071	Ki	8.33	8.33	4.7	1

Parameter	Value	Units	Species
CL	21.0	mL.min-1.kg-1	Rattus norvegicus
F	156.0	%	Rattus norvegicus
T1/2	1.9	hr	Rattus norvegicus
Vd	1.54	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor 2	IC50	=	2.3	nM	8.64	Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular ...	21185722
Prostaglandin D2 receptor 2	IC50	=	3.5	nM	8.46	Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibit...	21185722
Prostaglandin D2 receptor 2	Ki	=	4.7	nM	8.33	Displacement of radioligand from human CRTH2 expressed in HEK293 cells by compet...	21185722

PubMed	DOI	Target Context	# Activities
21185722	10.1016/j.bmcl.2010.11.084	Rattus norvegicus	4
21185722	10.1016/j.bmcl.2010.11.084	Prostaglandin D2 receptor 2	3
21185722	10.1016/j.bmcl.2010.11.084	Prostaglandin D2 receptor	1
21185722	10.1016/j.bmcl.2010.11.084	Thromboxane A2 receptor	1

Data from ChEMBL 36 via Core Engine