Compound Detail

CHEMBL1812855

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CCCCC(=O)C(=O)CCCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1812855
Phase	Preclinical
Structure Type	MOL
InChI Key	JWBLHPVQAOSXRF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

170.2

MW (Da)

2.51

ALogP

HBA

HBD

34.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Liver carboxylesterase 1 CHEMBL2265	Ki	7.33	7.33	46.6	1
Cocaine esterase CHEMBL3180	Ki	6.85	6.785	140.0	2
Liver carboxylesterase 1 CHEMBL2623	Ki	6.03	6.03	944.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Liver carboxylesterase 1	Ki	=	46.6	nM	7.33	Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as subst...	21733699
Cocaine esterase	Ki	=	140.0	nM	6.85	Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11...	21733699
Cocaine esterase	Ki	=	189.0	nM	6.72	Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as s...	21733699
Liver carboxylesterase 1	Ki	=	944.0	nM	6.03	Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as subst...	21733699

PubMed	DOI	Target Context	# Activities
21733699	10.1016/j.bmc.2011.06.012	Cocaine esterase	3
21733699	10.1016/j.bmc.2011.06.012	Liver carboxylesterase 1	2
21733699	10.1016/j.bmc.2011.06.012	Acetylcholinesterase	1
21733699	10.1016/j.bmc.2011.06.012	Cholinesterase	1

Data from ChEMBL 36 via Core Engine