Compound Detail

CHEMBL1971015

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CCOc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1971015
Phase	Preclinical
Structure Type	MOL
InChI Key	KTHJULAPAWMBGF-YSURURNPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.4

MW (Da)

4.37

ALogP

HBA

HBD

109.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.66	5.66	2200.0	1
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098	IC50	5.63	5.63	2320.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.62	5.3233	2420.0	3
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	5.39	5.39	4090.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.87	4.87	13600.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	4.59	4.59	25600.0	1
Unchecked CHEMBL612545	IC50	4.46	4.46	34590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	2200.0	nM	5.66	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P...	-
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	IC50	=	2320.0	nM	5.63	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ...	-
Dual specificity protein phosphatase 3	IC50	=	2420.0	nM	5.62	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P...	-
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	4090.0	nM	5.39	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o...	-
Dual specificity protein phosphatase 3	IC50	=	5270.0	nM	5.28	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
Dual specificity protein phosphatase 3	IC50	=	8440.0	nM	5.07	PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that...	-
Envelope glycoprotein gp160	IC50	=	13600.0	nM	4.87	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
Dual specificity protein phosphatase 6	IC50	=	25600.0	nM	4.59	PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela...	-
Unchecked	IC50	=	34590.0	nM	4.46	PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ...	-

Data from ChEMBL 36 via Core Engine