Compound Detail

CHEMBL383090

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O=C(O)c1cccc(-n2cccc2-c2cc(Cl)ccc2OCc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL383090
Phase	Preclinical
Structure Type	MOL
InChI Key	SMRMPFQENVWDPO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.9

MW (Da)

6.07

ALogP

HBA

HBD

51.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.0

Ki 1 meas. best 9.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	Ki	9.23	9.23	0.6	1
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	IC50	8.0	8.0	10.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	5.14	5.14	7300.0	1

Parameter	Value	Units	Species
CL	2.6	mL.min-1.g-1	Rattus norvegicus
CL	1.5	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	=	0.5888	nM	9.23	Antagonist activity against PGE2 activated EP1 receptor assessed as ability to i...	16503138
Prostaglandin E2 receptor EP1 subtype	IC50	=	10.0	nM	8.0	Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells	16503138
Prostaglandin E2 receptor EP1 subtype	IC50	=	10.0	nM	8.0	Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells	16697196
Cytochrome P450 2C9	IC50	=	7300.0	nM	5.14	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
16697196	10.1016/j.bmcl.2006.04.073	Prostaglandin E2 receptor EP1 subtype	1

Data from ChEMBL 36 via Core Engine