Compound Detail

CHEMBL272277

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CCCCC1([C@@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)CCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL272277
Phase	Preclinical
Structure Type	MOL
InChI Key	HBUPHLCCOHKMME-QPAUGHQASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

4.20

ALogP

HBA

HBD

77.8

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.52

Ki 2 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	EC50	9.52	9.52	0.3	1
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	Ki	8.7	8.7	2.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	EC50	8.52	8.52	3.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	7.68	7.68	21.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP4 subtype	EC50	=	0.3	nM	9.52	Agonist activity at human EP4 receptor by cAMP assay	18039575
Prostaglandin E2 receptor EP4 subtype	Ki	=	2.0	nM	8.7	Displacement of [3H]PGE4 from human EP4 receptor	18039575
Prostaglandin E2 receptor EP2 subtype	EC50	=	3.0	nM	8.52	Agonist activity at human EP2 receptor by cAMP assay	18039575
Prostaglandin E2 receptor EP2 subtype	Ki	=	21.0	nM	7.68	Displacement of [3H]PGE2 from human EP2 receptor	18039575

PubMed	DOI	Target Context	# Activities
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
18039575	10.1016/j.bmcl.2007.11.020	Mus musculus	2

Data from ChEMBL 36 via Core Engine