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Compound Detail

CHEMBL1634

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O=[N+]([O-])OCC(O)CO[N+](=O)[O-]

Basic Information

ChEMBL ID CHEMBL1634
Phase Preclinical
Structure Type MOL
InChI Key ASIGVDLTBLZXNC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

182.1
MW (Da)
-1.24
ALogP
7
HBA
1
HBD
125.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C3H6N2O7
MW 182.09
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness -0.04

Activity Summary

EC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
EC50 6.28 6.28 523.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 523.0 nM 6.28 Vasorelaxant activity in pig pulmonary artery by organ bath experiment 19406636

Literature References

PubMed DOI Target Context # Activities
19406636 10.1016/j.bmcl.2008.04.057 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine