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Compound Detail

CHEMBL1407203

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S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1407203
Phase Preclinical
Structure Type MOL
InChI Key CLLDGZJVIZEVBU-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
4.49
ALogP
3
HBA
0
HBD
17.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2OS
MW 350.49
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.46

Activity Summary

IC50 7 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.89 6.89 129.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 6.14 5.625 727.0 4
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.26 5.26 5470.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.77 4.77 17000.0 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 = 129.0 nM 6.89 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 727.0 nM 6.14 PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ... -
Dual specificity protein phosphatase 3 IC50 = 1270.0 nM 5.9 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 3970.0 nM 5.4 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5470.0 nM 5.26 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 8800.0 nM 5.06 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 17000.0 nM 4.77 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine