Compound Detail

CHEMBL1819615

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Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1819615
Phase	Preclinical
Structure Type	MOL
InChI Key	VOARYSGSCSJFJB-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.5

MW (Da)

4.29

ALogP

HBA

HBD

88.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.74

Ki 2 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor CHEMBL3933	IC50	8.74	8.74	1.8	2
Prostaglandin D2 receptor CHEMBL3933	Ki	7.72	7.72	19.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor	IC50	=	1.8	nM	8.74	Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses...	21885288
Prostaglandin D2 receptor	IC50	=	1.8	nM	8.74	Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses...	21982795
Prostaglandin D2 receptor	Ki	=	19.0	nM	7.72	Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cell...	21885288
Prostaglandin D2 receptor	Ki	=	19.0	nM	7.72	Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20...	21982795

PubMed	DOI	Target Context	# Activities
21885288	10.1016/j.bmc.2011.08.007	Prostaglandin D2 receptor	2
21982795	10.1016/j.bmc.2011.08.065	Prostaglandin D2 receptor	2
21982795	10.1016/j.bmc.2011.08.065	Prostacyclin receptor	1

Data from ChEMBL 36 via Core Engine