Compound Detail

CHEMBL365829

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Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2CCc3ccccc3O2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL365829
Phase	Preclinical
Structure Type	MOL
InChI Key	GWYIZWZVKYKMGF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

5.04

ALogP

HBA

HBD

77.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.3

IC50 1 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor CHEMBL4427	IC50	7.52	7.52	30.0	1
Prostaglandin D2 receptor CHEMBL4427	Ki	7.3	7.3	50.0	1
Prostaglandin D2 receptor CHEMBL3933	Ki	7.22	7.22	60.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL2488	Ki	7.05	7.05	90.0	1
Prostaglandin E2 receptor EP4 subtype CHEMBL2489	Ki	5.51	5.51	3100.0	1
Prostaglandin E2 receptor EP1 subtype CHEMBL2181	Ki	5.42	5.42	3800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor	IC50	=	30.0	nM	7.52	Effect on the increase in cAMP formation induced by PGD-2 in the presence of bov...	15341946
Prostaglandin D2 receptor	Ki	=	50.0	nM	7.3	Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell...	15341946
Prostaglandin D2 receptor	Ki	=	60.0	nM	7.22	Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell...	15341946
Prostaglandin E2 receptor EP2 subtype	Ki	=	90.0	nM	7.05	Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cel...	15341946
Prostaglandin E2 receptor EP4 subtype	Ki	=	3100.0	nM	5.51	Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell...	15341946
Prostaglandin E2 receptor EP1 subtype	Ki	=	3800.0	nM	5.42	Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell...	15341946

PubMed	DOI	Target Context	# Activities
15341946	10.1016/j.bmcl.2004.07.039	Prostaglandin D2 receptor	3
15341946	10.1016/j.bmcl.2004.07.039	Prostaglandin E2 receptor EP1 subtype	1
15341946	10.1016/j.bmcl.2004.07.039	Prostaglandin E2 receptor EP2 subtype	1
15341946	10.1016/j.bmcl.2004.07.039	Prostaglandin E2 receptor EP3 subtype	1
15341946	10.1016/j.bmcl.2004.07.039	Prostaglandin E2 receptor EP4 subtype	1

Data from ChEMBL 36 via Core Engine