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Compound Detail

CHEMBL1609429

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CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(SC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1609429
Phase Preclinical
Structure Type MOL
InChI Key RAHUOJTWCHPLKH-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
2.98
ALogP
9
HBA
1
HBD
107.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N2O6S2
MW 524.62
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.48

Activity Summary

IC50 9 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.27 6.22 537.0 2
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.7 5.4367 2010.0 3
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.6 5.6 2520.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.3 5.295 5060.0 2
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.72 4.72 18867.0 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 = 537.0 nM 6.27 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 684.0 nM 6.17 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Dual specificity protein phosphatase 3 IC50 = 2010.0 nM 5.7 PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of red... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 2520.0 nM 5.6 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Dual specificity protein phosphatase 3 IC50 = 3140.0 nM 5.5 PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 5060.0 nM 5.3 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 5140.0 nM 5.29 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Dual specificity protein phosphatase 3 IC50 = 7700.0 nM 5.11 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies.... -
Dual specificity protein phosphatase 6 IC50 = 18867.0 nM 4.72 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -

Data from ChEMBL 36 via Core Engine