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Compound Detail

CHEMBL1576545

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O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(-n2cnnc2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1576545
Phase Preclinical
Structure Type MOL
InChI Key WXZZVCCEVUXFLB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.9
MW (Da)
5.45
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14ClN5OS
MW 431.91
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -2.46

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 4.92 4.92 12100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 12100.0 nM 4.92 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -

Data from ChEMBL 36 via Core Engine