Compound Detail

CHEMBL182206

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O=C(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL182206
Phase	Preclinical
Structure Type	MOL
InChI Key	MKKVICQMAQSORB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.4

MW (Da)

4.90

ALogP

HBA

HBD

68.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.22

Ki 2 meas. best 9.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	9.22	9.22	0.6	1
Fatty-acid amide hydrolase 1 CHEMBL3455	Ki	9.11	7.305	0.8	2
Liver carboxylesterase 1 CHEMBL2265	IC50	6.7	6.7	200.0	1
Unchecked CHEMBL612545	IC50	4.22	4.22	60000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fatty-acid amide hydrolase 1	IC50	=	0.6	nM	9.22	Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand	15713400
Fatty-acid amide hydrolase 1	Ki	=	0.77	nM	9.11	Inhibitor affinity towards enzymes of class serine hydrolase was determined usin...	15713400
Liver carboxylesterase 1	IC50	=	200.0	nM	6.7	Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand	15713400
Fatty-acid amide hydrolase 1	Ki	=	3200.0	nM	5.5	Inhibitor affinity towards enzymes of class serine hydrolase was determined usin...	15713400
Unchecked	IC50	=	60000.0	nM	4.22	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