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Compound Detail

CHEMBL1608642

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COc1cc(C(=S)N2CCCCC2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1608642
Phase Preclinical
Structure Type MOL
InChI Key WWPIFOBKKAFENH-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
2.56
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17NO2S
MW 251.35
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.51

Activity Summary

IC50 12 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 7.07 6.285 84.6 2
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 6.9 6.0988 127.0 8
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.92 5.92 1200.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 5.29 5.29 5110.0 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 = 84.6 nM 7.07 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 127.0 nM 6.9 PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of red... -
Dual specificity protein phosphatase 3 IC50 = 331.0 nM 6.48 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 366.0 nM 6.44 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies.... -
Dual specificity protein phosphatase 3 IC50 = 370.0 nM 6.43 Inhibition of recombinant VHR (unknown origin) using OMFP as substrate after 1 h... 25921264
Dual specificity protein phosphatase 3 IC50 = 958.0 nM 6.02 PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1200.0 nM 5.92 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 1680.0 nM 5.78 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 3160.0 nM 5.5 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 3340.0 nM 5.48 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 5110.0 nM 5.29 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... -
Dual specificity protein phosphatase 3 IC50 = 5550.0 nM 5.26 PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of red... -

Literature References

PubMed DOI Target Context # Activities
25921264 10.1016/j.bmc.2015.03.075 Dual specificity protein phosphatase 3 1

Data from ChEMBL 36 via Core Engine