Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL561241

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)Oc1ccccc1C(=O)OCOC(=O)CCCCCCO[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561241
Phase Preclinical
Structure Type MOL
InChI Key NQTXQJQLNCNEPB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
2.43
ALogP
9
HBA
0
HBD
131.3
PSA (Ų)
0.13
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO9
MW 383.35
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.07

Activity Summary

EC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 153.7 - 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 = 1600.0 nM 5.8 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