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Compound Detail

CHEMBL1343331

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CCc1ccc(NC2=NC(=O)/C(=C/c3ccc(OCC(=O)O)cc3)S2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1343331
Phase Preclinical
Structure Type MOL
InChI Key DHKDSAZMDDILMH-BOPFTXTBSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.79
ALogP
5
HBA
2
HBD
88.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O4S
MW 382.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

IC50 9 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.49 5.415 3250.0 2
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.02 5.02 9520.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 4.98 4.85 10400.0 2
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 4.9 4.9 12600.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.89 4.695 12900.0 2
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.61 4.61 24300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 3250.0 nM 5.49 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 4530.0 nM 5.34 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 9520.0 nM 5.02 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 10400.0 nM 4.98 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 12600.0 nM 4.9 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 12900.0 nM 4.89 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Dual specificity protein phosphatase 3 IC50 = 18900.0 nM 4.72 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 24300.0 nM 4.61 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 31700.0 nM 4.5 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -

Data from ChEMBL 36 via Core Engine