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Compound Detail

CHEMBL3824333

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CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3824333
Phase Preclinical
Structure Type MOL
InChI Key OIJMQACDKVGORA-GDNBJRDFSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
3.03
ALogP
6
HBA
2
HBD
102.1
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H22NO6P
MW 331.31
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.26

Activity Summary

IC50 4 meas.
EC50 1 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 8.28 8.28 5.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 5.248 nM 8.28 Potentiation of SNP-induced vasorelaxant activity in Sprague-Dawley rat endothel... 27162124

Literature References

PubMed DOI Target Context # Activities
27162124 10.1016/j.ejmech.2016.04.067 Aorta 7
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 3
27162124 10.1016/j.ejmech.2016.04.067 Xanthine dehydrogenase/oxidase 1

Data from ChEMBL 36 via Core Engine