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Compound Detail

CHEMBL3823573

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CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823573
Phase Preclinical
Structure Type MOL
InChI Key GXOIZEHWKUVHDF-GDNBJRDFSA-N
2
Targets
7
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)
0.20
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 0.32

Activity Summary

IC50 4 meas. best 6.7
EC50 3 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 9.01 8.2 1.0 2
No relevant target
CHEMBL2362975
 IC50 6.7 6.7 200.0 1
No relevant target
CHEMBL2362975
 EC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 0.9772 nM 9.01 Potentiation of SNP-induced vasorelaxant activity in Sprague-Dawley rat endothel... 27162124
Aorta EC50 = 40.74 nM 7.39 Vasoprotective activity against oxidative stress-induced impairment of ACh-stimu... 27162124
No relevant target IC50 = 200.0 nM 6.7 Antioxidant activity assessed as inhibition of allopurinol-xanthine oxidase syst... 27162124
No relevant target EC50 = 22000.0 nM 4.66 Antioxidant activity assessed as DPPH scavenging activity measured after 3 mins ... 27162124

Literature References

PubMed DOI Target Context # Activities
27162124 10.1016/j.ejmech.2016.04.067 Aorta 9
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