Compound Detail

CHEMBL245908

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O=C(O)COc1ccc(Cl)cc1C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL245908
Phase	Preclinical
Structure Type	MOL
InChI Key	OGVODSDQXYUSDP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

268.7

MW (Da)

3.85

ALogP

HBA

HBD

46.5

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.81

IC50 1 meas. best 7.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Eosinophil CHEMBL614636	IC50	7.03	7.03	93.0	1
Prostaglandin D2 receptor 2 CHEMBL5071	Ki	6.81	6.81	154.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	5.52	5.52	3000.0	1
Prostaglandin D2 receptor CHEMBL4427	Ki	5.12	5.12	7600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Eosinophil	IC50	=	93.0	nM	7.03	Inhibition of 13,14-dihydro-15-ketoprostaglandin D2-stimulated human eosinophils...	17531480
Prostaglandin D2 receptor 2	Ki	=	154.0	nM	6.81	Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells	17531480
Prostaglandin E2 receptor EP2 subtype	Ki	=	3000.0	nM	5.52	Binding affinity at prostanoid EP2 receptor	17531480
Prostaglandin D2 receptor	Ki	=	7600.0	nM	5.12	Binding affinity at prostanoid DP receptor	17531480

PubMed	DOI	Target Context	# Activities
17531480	10.1016/j.bmcl.2007.05.019	Prostaglandin D2 receptor 2	1
17531480	10.1016/j.bmcl.2007.05.019	Eosinophil	1
17531480	10.1016/j.bmcl.2007.05.019	Prostaglandin D2 receptor	1
17531480	10.1016/j.bmcl.2007.05.019	Prostaglandin E2 receptor EP2 subtype	1
17531480	10.1016/j.bmcl.2007.05.019	Thromboxane A2 receptor	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine