Compound Detail

CHEMBL207293

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O=C(O)c1cccc(-n2cncc2-c2cc(Cl)ccc2OCc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL207293
Phase	Preclinical
Structure Type	MOL
InChI Key	PGBMWNVGYFSLII-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.9

MW (Da)

5.47

ALogP

HBA

HBD

64.3

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.9

Ki 1 meas. best 8.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	Ki	8.45	8.45	3.5	1
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	IC50	6.9	6.9	125.9	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.72	5.72	1900.0	1

Parameter	Value	Units	Species
CL	1.7	mL.min-1.g-1	Rattus norvegicus
CL	0.96	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP1 subtype	Ki	=	3.548	nM	8.45	Antagonist activity against PGE2 activated EP1 receptor assessed as ability to i...	16503138
Prostaglandin E2 receptor EP1 subtype	IC50	=	125.89	nM	6.9	Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells	16503138
Cytochrome P450 2C9	IC50	=	1900.0	nM	5.72	Inhibition of CYP450 2C9	16503138

PubMed	DOI	Target Context	# Activities
16503138	10.1016/j.bmcl.2006.02.014	Prostaglandin E2 receptor EP1 subtype	2
16503138	10.1016/j.bmcl.2006.02.014	Liver microsomes	2
16503138	10.1016/j.bmcl.2006.02.014	Cytochrome P450 2C9	1
16503138	10.1016/j.bmcl.2006.02.014	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine