Compound Detail

CHEMBL1933728

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O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CC2CCCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1933728
Phase	Preclinical
Structure Type	MOL
InChI Key	PKVAAXUGLCRKFS-SJKUQHEZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.6

MW (Da)

3.42

ALogP

HBA

HBD

90.7

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP2 subtype CHEMBL2488	Ki	7.89	7.89	13.0	1
Prostaglandin E2 receptor EP4 subtype CHEMBL2489	Ki	7.37	7.37	43.0	1
Prostaglandin E2 receptor EP3 subtype CHEMBL4336	Ki	7.07	7.07	85.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP2 subtype	Ki	=	13.0	nM	7.89	Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6...	22119471
Prostaglandin E2 receptor EP4 subtype	Ki	=	43.0	nM	7.37	Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6...	22119471
Prostaglandin E2 receptor EP3 subtype	Ki	=	85.0	nM	7.07	Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6...	22119471

PubMed	DOI	Target Context	# Activities
22119471	10.1016/j.bmcl.2011.10.109	Prostaglandin E2 receptor EP1 subtype	1
22119471	10.1016/j.bmcl.2011.10.109	Prostaglandin E2 receptor EP2 subtype	1
22119471	10.1016/j.bmcl.2011.10.109	Prostaglandin E2 receptor EP3 subtype	1
22119471	10.1016/j.bmcl.2011.10.109	Prostaglandin E2 receptor EP4 subtype	1

Data from ChEMBL 36 via Core Engine