Compound Detail

CHEMBL257134

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CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Br)ccc12.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL257134
Phase	Preclinical
Structure Type	MOL
InChI Key	VNIOXXKKXALQPN-UHFFFAOYSA-M
Parent Compound	CHEMBL1206284
Active Moiety	CHEMBL1206284

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.3

MW (Da)

4.75

ALogP

HBA

HBD

55.1

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.7

IC50 1 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	Ki	9.7	9.7	0.2	1
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	IC50	8.4	8.4	4.0	1
Thromboxane A2 receptor CHEMBL2069	Ki	7.3	7.3	50.1	1
Prostaglandin E2 receptor EP3 subtype CHEMBL3710	Ki	6.4	6.4	398.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP1 subtype	Ki	=	0.1995	nM	9.7	Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed...	18378447
Prostaglandin E2 receptor EP1 subtype	IC50	=	3.981	nM	8.4	Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells	18378447
Thromboxane A2 receptor	Ki	=	50.12	nM	7.3	Antagonist activity against TP receptor by FLIPR assay	18378447
Prostaglandin E2 receptor EP3 subtype	Ki	=	398.11	nM	6.4	Antagonist activity against EP3 receptor by FLIPR assay	18378447

PubMed	DOI	Target Context	# Activities
18378447	10.1016/j.bmcl.2008.03.018	Prostaglandin E2 receptor EP1 subtype	2
18378447	10.1016/j.bmcl.2008.03.018	Prostaglandin E2 receptor EP3 subtype	1
18378447	10.1016/j.bmcl.2008.03.018	Thromboxane A2 receptor	1

Data from ChEMBL 36 via Core Engine