Compound Detail

CHEMBL233043

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O=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL233043
Phase	Preclinical
Structure Type	MOL
InChI Key	HXDNFPGYTGXCFT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.4

MW (Da)

6.47

ALogP

HBA

HBD

59.4

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	IC50	8.0	8.0	10.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	4.85	4.85	14000.0	1

Parameter	Value	Units	Species
CL	2.2	mL.min-1.kg-1	Rattus norvegicus
CL	22.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	4.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP1 subtype	IC50	=	10.0	nM	8.0	Inhibition of human EP1 receptor	17084082
Prostaglandin E2 receptor EP1 subtype	IC50	=	10.0	nM	8.0	Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells	19332369
Cytochrome P450 2C9	IC50	=	14000.0	nM	4.85	Inhibition of human CYP2C9	17084082

PubMed	DOI	Target Context	# Activities
17084082	10.1016/j.bmcl.2006.10.041	Rattus norvegicus	3
17084082	10.1016/j.bmcl.2006.10.041	Prostaglandin E2 receptor EP1 subtype	1
17084082	10.1016/j.bmcl.2006.10.041	Liver microsomes	1
17084082	10.1016/j.bmcl.2006.10.041	Cytochrome P450 2C9	1
17084082	10.1016/j.bmcl.2006.10.041	No relevant target	1
19332369	10.1016/j.bmcl.2009.02.112	Prostaglandin E2 receptor EP1 subtype	1

Data from ChEMBL 36 via Core Engine