Compound Detail

CHEMBL2382113

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COc1cc(O)ccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2382113
Phase	Preclinical
Structure Type	MOL
InChI Key	KJWLHPOVTLXUQC-UXBLZVDNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.3

MW (Da)

3.26

ALogP

HBA

HBD

75.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	IC50	4.91	4.91	12330.0	1
SNU-638 CHEMBL614935	IC50	4.76	4.76	17410.0	1
Procathepsin L CHEMBL3837	IC50	4.41	4.41	39310.0	1
Cathepsin B CHEMBL4072	IC50	4.33	4.33	46810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T47D	IC50	=	12330.0	nM	4.91	Cytotoxicity against human T47D cells by MTT assay	23608763
SNU-638	IC50	=	17410.0	nM	4.76	Cytotoxicity against human SNU638 cells by MTT assay	23608763
Procathepsin L	IC50	=	39310.0	nM	4.41	Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 ...	23608763
Cathepsin B	IC50	=	46810.0	nM	4.33	Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mi...	23608763

PubMed	DOI	Target Context	# Activities
23608763	10.1016/j.bmcl.2013.03.106	DNA topoisomerase 2-alpha	2
23608763	10.1016/j.bmcl.2013.03.106	DNA topoisomerase 1	2
23608763	10.1016/j.bmcl.2013.03.106	SNU-638	1
23608763	10.1016/j.bmcl.2013.03.106	T47D	1
23608763	10.1016/j.bmcl.2013.03.106	Procathepsin L	1
23608763	10.1016/j.bmcl.2013.03.106	Cathepsin B	1

Data from ChEMBL 36 via Core Engine