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Compound Detail

CHEMBL1945187

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COc1cc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)ccc1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1945187
Phase Preclinical
Structure Type MOL
InChI Key SUIBTTZUPGYWRR-NTUHNPAUSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
5.36
ALogP
5
HBA
0
HBD
53.4
PSA (Ų)
0.29
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 C26H22N2O3
MW 410.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.92

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
22136336 10.1021/jm2012062 Low molecular weight protein-tyrosine phosphatase A 2
22136336 10.1021/jm2012062 Phosphotyrosine-protein phosphatase PTPB 2
22136336 10.1021/jm2012062 No relevant target 1

Data from ChEMBL 36 via Core Engine