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Compound Detail

CHEMBL553163

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CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1cccc(CO[N+](=O)[O-])n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553163
Phase Preclinical
Structure Type MOL
InChI Key TVMZXNLIRNHHPS-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.3
MW (Da)
1.69
ALogP
10
HBA
0
HBD
144.2
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O9
MW 390.30
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.64

Activity Summary

EC50 1 meas. best 6.09
IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 6.09 6.09 820.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 542.8 - 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 = 820.0 nM 6.09 Vasodilatory activity in Wistar rat endothelium-denuded thoracic aortic ring ass... 20560642
NON-PROTEIN TARGET IC50 = 20000.0 nM 4.7 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