Compound Detail

CHEMBL175580

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CCCCCCCCC#CCCCCCCCC(=O)c1nc2ncccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL175580
Phase	Preclinical
Structure Type	MOL
InChI Key	DBMKKVSGBYKSFI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.6

MW (Da)

6.89

ALogP

HBA

HBD

56.0

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.7

Ki 1 meas. best 9.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fatty-acid amide hydrolase 1 CHEMBL3229	Ki	9.85	9.85	0.1	1
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	8.7	8.7	2.0	1
Liver carboxylesterase 1 CHEMBL2265	IC50	6.3	6.3	500.0	1
Unchecked CHEMBL612545	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fatty-acid amide hydrolase 1	Ki	=	0.14	nM	9.85	Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr...	15771430
Fatty-acid amide hydrolase 1	IC50	=	2.0	nM	8.7	Inhibitory concentration against Fatty-acid amide hydrolase	15771430
Liver carboxylesterase 1	IC50	=	500.0	nM	6.3	Inhibitory concentration against Triacylglycerol hydrolase	15771430
Unchecked	IC50	=	20000.0	nM	4.7	Inhibitory concentration against KIAA1363 hydrolase	15771430

PubMed	DOI	Target Context	# Activities
15771430	10.1021/jm049614v	Fatty-acid amide hydrolase 1	2
15771430	10.1021/jm049614v	Unchecked	1
15771430	10.1021/jm049614v	Liver carboxylesterase 1	1

Data from ChEMBL 36 via Core Engine