Compound Detail

CHEMBL1946981

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O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1946981
Phase	Preclinical
Structure Type	MOL
InChI Key	DTDFMPACMOAVIO-XVNBXDOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.3

MW (Da)

3.22

ALogP

HBA

HBD

78.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 4.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	IC50	4.13	4.13	74000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Low molecular weight protein-tyrosine phosphatase A	IC50	=	74000.0	nM	4.13	Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as ...	22136336

PubMed	DOI	Target Context	# Activities
22136336	10.1021/jm2012062	Low molecular weight protein-tyrosine phosphatase A	2
22136336	10.1021/jm2012062	Phosphotyrosine-protein phosphatase PTPB	2
22136336	10.1021/jm2012062	No relevant target	1
23229055	10.1016/j.ejmech.2012.10.038	Xanthomonas oryzae	1
23229055	10.1016/j.ejmech.2012.10.038	Dickeya chrysanthemi	1
23229055	10.1016/j.ejmech.2012.10.038	Rhizoctonia solani	1
23229055	10.1016/j.ejmech.2012.10.038	Athelia rolfsii	1
23229055	10.1016/j.ejmech.2012.10.038	Radical scavenging activity	1
23229055	10.1016/j.ejmech.2012.10.038	Pseudomonas aeruginosa	1
23229055	10.1016/j.ejmech.2012.10.038	Staphylococcus aureus	1
23229055	10.1016/j.ejmech.2012.10.038	Klebsiella pneumoniae	1
23229055	10.1016/j.ejmech.2012.10.038	Bacillus pumilus	1
23229055	10.1016/j.ejmech.2012.10.038	Bacillus thuringiensis	1

Data from ChEMBL 36 via Core Engine