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Compound Detail

CHEMBL562713

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CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccccc1OCCCO[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562713
Phase Preclinical
Structure Type MOL
InChI Key BXKBSNDAWFAFMI-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
2.56
ALogP
10
HBA
0
HBD
140.5
PSA (Ų)
0.13
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO10
MW 433.37
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.28

Activity Summary

EC50 1 meas. best 5.4
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 5.4 5.4 4000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 43.6 - Homo sapiens
T1/2 0.01667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 4000.0 nM 5.4 Vasodilatory activity in Wistar rat endothelium-denuded thoracic aortic ring ass... 20560642

Literature References

PubMed DOI Target Context # Activities
20560642 10.1021/jm900587h Serum 3
20560642 10.1021/jm900587h Aorta 3
20560642 10.1021/jm900587h No relevant target 2
20560642 10.1021/jm900587h NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine