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Compound Detail

CHEMBL572585

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CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(CCCO[N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572585
Phase Preclinical
Structure Type MOL
InChI Key KLTNPKBUEDPBBV-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
2.72
ALogP
9
HBA
0
HBD
131.3
PSA (Ų)
0.14
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO9
MW 417.37
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.22

Activity Summary

EC50 1 meas. best 7.12
IC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 7.12 7.12 75.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.39 4.39 41000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 521.6 - Homo sapiens
T1/2 0.03167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 75.0 nM 7.12 Vasodilatory activity in Wistar rat endothelium-denuded thoracic aortic ring ass... 20560642
NON-PROTEIN TARGET IC50 = 41000.0 nM 4.39 Antiaggregatory activity in human platelet rich plasma assessed as inhibition of... 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