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

CHEMBL27244

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
CN(C)/C=N/c1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27244
Phase Preclinical
Structure Type MOL
InChI Key MJTMGVPPPCFPSV-RIYZIHGNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
0.91
ALogP
6
HBA
0
HBD
97.5
PSA (Ų)
0.34
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 C13H16N4O5
MW 308.29
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 640.0 nM 6.19 Vasorelaxation activity in the isolated endothelium-denuded rabbit aorta 7837224

Literature References

PubMed DOI Target Context # Activities
7837224 10.1021/jm00001a018 Rattus norvegicus 5
7837224 10.1021/jm00001a018 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine