Compound Detail

CHEMBL4293626

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C[C@H]1COc2c1c(=O)oc(=O)c1c3c(ccc21)C(C)(C)CCC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4293626
Phase	Preclinical
Structure Type	MOL
InChI Key	ROYYPPPACDMYJY-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

3.26

ALogP

HBA

HBD

56.5

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.55

Ki 2 meas. best 9.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Liver carboxylesterase 1 CHEMBL2265	Ki	9.38	9.38	0.4	1
Unchecked CHEMBL612545	Ki	9.12	9.12	0.8	1
Cholinesterase CHEMBL1914	IC50	5.55	5.55	2844.0	1
Acetylcholinesterase CHEMBL220	IC50	5.49	5.49	3213.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Liver carboxylesterase 1	Ki	=	0.417	nM	9.38	Inhibition of human CE1 using o-NPA as substrate	30351923
Unchecked	Ki	=	0.75	nM	9.12	Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as s...	30351923
Cholinesterase	IC50	=	2844.0	nM	5.55	Inhibition of human BuChE using butyrylhiocholine as substrate	30351923
Acetylcholinesterase	IC50	=	3213.0	nM	5.49	Inhibition of human AChE using acetylthiocholine as substrate	30351923

PubMed	DOI	Target Context	# Activities
30351923	10.1021/acs.jnatprod.8b00378	Liver carboxylesterase 1	4
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