Compound Detail

CHEMBL4285759

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Cc1cccc2c1ccc1c3c(c(=O)oc(=O)c12)[C@@H](C)CO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4285759
Phase	Preclinical
Structure Type	MOL
InChI Key	LQZYROWRGCEIKS-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.3

MW (Da)

3.11

ALogP

HBA

HBD

56.5

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.11

Ki 2 meas. best 9.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.21	9.21	0.6	1
Liver carboxylesterase 1 CHEMBL2265	Ki	8.44	8.44	3.6	1
Cholinesterase CHEMBL1914	IC50	5.11	5.11	7823.0	1
Acetylcholinesterase CHEMBL220	IC50	4.99	4.99	10132.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.61	nM	9.21	Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as s...	30351923
Liver carboxylesterase 1	Ki	=	3.6	nM	8.44	Inhibition of human CE1 using o-NPA as substrate	30351923
Cholinesterase	IC50	=	7823.0	nM	5.11	Inhibition of human BuChE using butyrylhiocholine as substrate	30351923
Acetylcholinesterase	IC50	=	10132.0	nM	4.99	Inhibition of human AChE using acetylthiocholine as substrate	30351923

PubMed	DOI	Target Context	# Activities
30351923	10.1021/acs.jnatprod.8b00378	Liver carboxylesterase 1	5
30351923	10.1021/acs.jnatprod.8b00378	Unchecked	2
30351923	10.1021/acs.jnatprod.8b00378	Acetylcholinesterase	2
30351923	10.1021/acs.jnatprod.8b00378	Cholinesterase	2

Data from ChEMBL 36 via Core Engine