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Compound Detail

CHEMBL1453902

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Cc1ccc(-c2nc(NC(=O)CSc3cc(C)c4ccccc4n3)ns2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1453902
Phase Preclinical
Structure Type MOL
InChI Key VBSPQBZIJFOWHE-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
5.10
ALogP
6
HBA
1
HBD
67.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N4OS2
MW 406.54
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.80

Activity Summary

IC50 6 meas. best 6.11
EC50 2 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 6.11 6.11 770.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.88 5.1633 1310.0 3
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 5.51 5.51 3060.0 1
Unchecked
CHEMBL612545
 EC50 4.75 4.645 17903.0 2
Dual specificity protein phosphatase 6
CHEMBL5511
 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 11 IC50 = 770.0 nM 6.11 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 1310.0 nM 5.88 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... -
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 3060.0 nM 5.51 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... -
Dual specificity protein phosphatase 3 IC50 = 8860.0 nM 5.05 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Unchecked EC50 = 17903.0 nM 4.75 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Dual specificity protein phosphatase 6 IC50 = 24300.0 nM 4.61 PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... -
Dual specificity protein phosphatase 3 IC50 = 27300.0 nM 4.56 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
Unchecked EC50 = 29143.0 nM 4.54 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -

Data from ChEMBL 36 via Core Engine