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Compound Detail

CHEMBL3823459

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

Basic Information

ChEMBL ID CHEMBL3823459
Phase Preclinical
Structure Type MOL
InChI Key SITVXFWETPBBMY-WJDWOHSUSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)
3.32
ALogP
5
HBA
1
HBD
98.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22NO6P
MW 343.32
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.12

Activity Summary

IC50 4 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 4100.0 nM 5.39 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