Compound Detail

CHEMBL67599

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CC(=O)Oc1ccc(-c2cc3cc(OC(C)=O)c(OC(C)=O)cc3oc2=O)cc1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL67599
Phase	Preclinical
Structure Type	MOL
InChI Key	BDSVHLVOOYTLCD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.4

MW (Da)

3.16

ALogP

HBA

HBD

135.4

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284	IC50	4.75	4.75	17782.8	1
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal CHEMBL5926	IC50	4.75	4.75	17800.0	1
Unchecked CHEMBL612545	IC50	4.55	4.55	28200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glyceraldehyde-3-phosphate dehydrogenase	IC50	=	17782.79	nM	4.75	Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was de...	15081008
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal	IC50	=	17800.0	nM	4.75	Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escher...	19254846
Unchecked	IC50	=	28200.0	nM	4.55	Inhibition of horseradish peroxidase catalytic activity by luminol-enhanced chem...	17112729

PubMed	DOI	Target Context	# Activities
15081008	10.1016/j.bmcl.2004.02.025	Glyceraldehyde-3-phosphate dehydrogenase	1
17112729	10.1016/j.bmc.2006.10.068	Unchecked	1
19254846	10.1016/j.bmc.2009.01.079	Glyceraldehyde-3-phosphate dehydrogenase, glycosomal	1

Data from ChEMBL 36 via Core Engine