Compound Detail

CHEMBL4756815

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COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4756815
Phase	Preclinical
Structure Type	MOL
InChI Key	LEIDHEYNBLULIU-NTUHNPAUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.3

MW (Da)

3.23

ALogP

HBA

HBD

55.8

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cocaine esterase CHEMBL3180	IC50	5.54	5.54	2910.0	1
Macrophage migration inhibitory factor CHEMBL2085	IC50	4.7	4.56	19800.0	2
Pancreatic triacylglycerol lipase CHEMBL1687677	IC50	4.43	4.43	37150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cocaine esterase	IC50	=	2910.0	nM	5.54	Inhibition of hCES2A in human liver microsome assessed as reduction in fluoresce...	33007602
Macrophage migration inhibitory factor	IC50	=	19800.0	nM	4.7	Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as su...	36587420
Pancreatic triacylglycerol lipase	IC50	=	37150.0	nM	4.43	Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-M...	33214035
Macrophage migration inhibitory factor	IC50	=	38300.0	nM	4.42	Inhibition of human recombinant MIF enolase activity using phenylpyruvate as sub...	36587420

PubMed	DOI	Target Context	# Activities
36587420	10.1016/j.ejmech.2022.115050	Macrophage migration inhibitory factor	2
33214035	10.1016/j.bmc.2020.115853	Pancreatic triacylglycerol lipase	1
33007602	10.1016/j.ejmech.2020.112856	Cocaine esterase	1

Data from ChEMBL 36 via Core Engine