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Compound Detail

CHEMBL3823393

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CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1c(C)cccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823393
Phase Preclinical
Structure Type MOL
InChI Key PXXDLNWPJVUFBY-ATVHPVEESA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.23
ALogP
4
HBA
0
HBD
61.6
PSA (Ų)
0.25
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 C16H26NO4P
MW 327.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.24

Activity Summary

IC50 4 meas.
EC50 1 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 9.03 9.03 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 0.9333 nM 9.03 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 No relevant target 4
27162124 10.1016/j.ejmech.2016.04.067 Aorta 4
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 Xanthine dehydrogenase/oxidase 1

Data from ChEMBL 36 via Core Engine