Compound Detail

CHEMBL1812856

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CCCCCC(=O)C(=O)CCCCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1812856
Phase	Preclinical
Structure Type	MOL
InChI Key	HGPCKXFCLDLIFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

198.3

MW (Da)

3.29

ALogP

HBA

HBD

34.1

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Liver carboxylesterase 1 CHEMBL2265	Ki	8.52	8.52	3.0	1
Liver carboxylesterase 1 CHEMBL2623	Ki	7.41	7.41	38.6	1
Cocaine esterase CHEMBL3180	Ki	7.24	6.975	57.7	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Liver carboxylesterase 1	Ki	=	3.0	nM	8.52	Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as subst...	21733699
Liver carboxylesterase 1	Ki	=	38.6	nM	7.41	Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as subst...	21733699
Cocaine esterase	Ki	=	57.7	nM	7.24	Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as s...	21733699
Cocaine esterase	Ki	=	193.0	nM	6.71	Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11...	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