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Compound Detail

CHEMBL3823032

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CCOC(=O)c1ccc(/C=[N+](\[O-])C(C)(C)P(=O)(OCC)OCC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823032
Phase Preclinical
Structure Type MOL
InChI Key QAQKAIFQMLOENU-AQTBWJFISA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.79
ALogP
6
HBA
0
HBD
87.9
PSA (Ų)
0.16
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H26NO6P
MW 371.37
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.25

Activity Summary

IC50 4 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 6800.0 nM 5.17 Antioxidant activity assessed as inhibition of allopurinol-xanthine oxidase syst... 27162124

Literature References

PubMed DOI Target Context # Activities
27162124 10.1016/j.ejmech.2016.04.067 No relevant target 3
27162124 10.1016/j.ejmech.2016.04.067 A549 3
27162124 10.1016/j.ejmech.2016.04.067 ADMET 2
27162124 10.1016/j.ejmech.2016.04.067 Aorta 2
27162124 10.1016/j.ejmech.2016.04.067 Xanthine dehydrogenase/oxidase 1

Data from ChEMBL 36 via Core Engine