Compound Detail

CHEMBL209244

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O=C(O)c1cccc(-c2ccncc2-c2cc(Cl)ccc2OCc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL209244
Phase	Preclinical
Structure Type	MOL
InChI Key	WSTSJUHYFOKDQM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.9

MW (Da)

6.35

ALogP

HBA

HBD

59.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.1

Ki 1 meas. best 6.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	IC50	7.1	7.1	79.4	1
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	Ki	6.86	6.86	138.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.85	5.85	1400.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.37	5.37	4300.0	1

Parameter	Value	Units	Species
CL	3.6	mL.min-1.g-1	Rattus norvegicus
CL	1.4	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	IC50	=	79.43	nM	7.1	Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells	16503138
Prostaglandin E2 receptor EP1 subtype	Ki	=	138.04	nM	6.86	Antagonist activity against PGE2 activated EP1 receptor assessed as ability to i...	16503138
Cytochrome P450 3A4	IC50	=	1400.0	nM	5.85	Inhibition of CYP450 3A4	16503138
Cytochrome P450 2C9	IC50	=	4300.0	nM	5.37	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