Compound Detail

CHEMBL251294

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CCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL251294
Phase	Preclinical
Structure Type	MOL
InChI Key	ATUOXIPDZVUQQS-HNDWKTGHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

3.03

ALogP

HBA

HBD

77.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.0

EC50 4 meas. best 10.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	EC50	10.4	10.4	0.0	1
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	Ki	9.0	8.8	1.0	2
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	EC50	7.8	7.45	16.0	2
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	6.9	6.635	125.5	2
Prostaglandin E2 receptor EP3 subtype CHEMBL3710	Ki	5.05	5.05	9000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP4 subtype	EC50	=	0.04	nM	10.4	Agonist activity at human EP4 receptor by cAMP assay	18039575
Prostaglandin E2 receptor EP4 subtype	Ki	=	1.0	nM	9.0	Displacement of [3H]PGE4 from human EP4 receptor	18039575
Prostaglandin E2 receptor EP4 subtype	Ki	=	2.5	nM	8.6	Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells	17531488
Prostaglandin E2 receptor EP2 subtype	EC50	=	16.0	nM	7.8	Agonist activity at EP2 receptor expressed in HEK293 cells assessed as cAMP accu...	17531488
Prostaglandin E2 receptor EP2 subtype	EC50	=	80.0	nM	7.1	Agonist activity at human EP2 receptor by cAMP assay	18039575
Prostaglandin E2 receptor EP2 subtype	Ki	=	125.5	nM	6.9	Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells	17531488
Prostaglandin E2 receptor EP2 subtype	Ki	=	425.0	nM	6.37	Displacement of [3H]PGE2 from human EP2 receptor	18039575
Prostaglandin E2 receptor EP3 subtype	Ki	=	9000.0	nM	5.05	Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293 cells	17531488

PubMed	DOI	Target Context	# Activities
17531488	10.1016/j.bmcl.2007.05.025	Prostaglandin E2 receptor EP2 subtype	2
17531488	10.1016/j.bmcl.2007.05.025	Prostaglandin E2 receptor EP4 subtype	2
18039575	10.1016/j.bmcl.2007.11.020	Prostaglandin E2 receptor EP2 subtype	2
18039575	10.1016/j.bmcl.2007.11.020	Prostaglandin E2 receptor EP4 subtype	2
17531488	10.1016/j.bmcl.2007.05.025	Prostaglandin E2 receptor EP1 subtype	1
17531488	10.1016/j.bmcl.2007.05.025	Prostaglandin E2 receptor EP3 subtype	1

Data from ChEMBL 36 via Core Engine