Compound Detail

CHEMBL3359453

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CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1ccc(-c2ccccc2)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3359453
Phase	Preclinical
Structure Type	MOL
InChI Key	RWRSAYHAZBVTII-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.5

MW (Da)

5.14

ALogP

HBA

HBD

65.1

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.1	5.1	8000.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	IC50	5.05	5.05	9000.0	1
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	8000.0	nM	5.1	Inhibition of human recombinant COX2 assessed as inhibition of ADHP to fluoresce...	25467164
Transient receptor potential cation channel subfamily V member 1	IC50	=	9000.0	nM	5.05	Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flu...	25467164
Fatty-acid amide hydrolase 1	IC50	=	15000.0	nM	4.82	Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate b...	25467164

PubMed	DOI	Target Context	# Activities
25467164	10.1016/j.bmcl.2014.10.064	Fatty-acid amide hydrolase 1	2
25467164	10.1016/j.bmcl.2014.10.064	Prostaglandin G/H synthase 2	2
25467164	10.1016/j.bmcl.2014.10.064	Transient receptor potential cation channel subfamily V member 1	1

Data from ChEMBL 36 via Core Engine