Compound Detail

CHEMBL424976

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(CCCCCc1ccccc1)c1nnc(-c2ccccn2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL424976
Phase	Preclinical
Structure Type	MOL
InChI Key	OZMRFZJASWJRSM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.4

MW (Da)

4.12

ALogP

HBA

HBD

68.9

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.4

Ki 2 meas. best 9.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fatty-acid amide hydrolase 1 CHEMBL3455	Ki	9.07	7.66	0.8	2
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	8.4	8.4	4.0	1
Liver carboxylesterase 1 CHEMBL2265	IC50	7.52	7.52	30.0	1
Unchecked CHEMBL612545	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fatty-acid amide hydrolase 1	Ki	=	0.85	nM	9.07	Inhibitor affinity towards enzymes of class serine hydrolase was determined usin...	15713400
Fatty-acid amide hydrolase 1	IC50	=	4.0	nM	8.4	Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand	15713400
Liver carboxylesterase 1	IC50	=	30.0	nM	7.52	Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand	15713400
Fatty-acid amide hydrolase 1	Ki	=	560.0	nM	6.25	Inhibitor affinity towards enzymes of class serine hydrolase was determined usin...	15713400
Unchecked	IC50	=	50000.0	nM	4.3	Concentration of 50% inhibition of KIAA1363 was determined using FP-Rh as radiol...	15713400

PubMed	DOI	Target Context	# Activities
15713400	10.1016/j.bmcl.2004.12.085	Fatty-acid amide hydrolase 1	3
15713400	10.1016/j.bmcl.2004.12.085	Unchecked	1
15713400	10.1016/j.bmcl.2004.12.085	Liver carboxylesterase 1	1

Data from ChEMBL 36 via Core Engine