Compound Detail

CHEMBL1631959

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Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1/C=C/C(=O)OC(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1631959
Phase	Preclinical
Structure Type	MOL
InChI Key	OFZXRRKEHYTBGY-BQYQJAHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

4.82

ALogP

HBA

HBD

69.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	5.54	5.54	2900.0	1
Unchecked CHEMBL612545	IC50	5.03	5.03	9400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	2900.0	nM	5.54	Cytotoxicity against RAMEC assessed as cell viability after 24 hrs by MTT assay	21041094
Unchecked	IC50	=	9400.0	nM	5.03	Inhibition of soybean lipoxygenase	21041094
Unchecked	IC50	=	9400.0	nM	5.03	Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotomet...	23291118

PubMed	DOI	Target Context	# Activities
23291118	10.1016/j.ejmech.2012.11.043	ADMET	5
21041094	10.1016/j.bmc.2010.10.012	NON-PROTEIN TARGET	2
23291118	10.1016/j.ejmech.2012.11.043	Radical scavenging activity	2
23291118	10.1016/j.ejmech.2012.11.043	Rattus norvegicus	2
21041094	10.1016/j.bmc.2010.10.012	ADMET	1
21041094	10.1016/j.bmc.2010.10.012	No relevant target	1
21041094	10.1016/j.bmc.2010.10.012	Unchecked	1
21041094	10.1016/j.bmc.2010.10.012	Rattus norvegicus	1
23291118	10.1016/j.ejmech.2012.11.043	No relevant target	1
23291118	10.1016/j.ejmech.2012.11.043	Unchecked	1

Data from ChEMBL 36 via Core Engine