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Compound Detail

CHEMBL26266

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O=C1c2cc([N+](=O)[O-])ccc2OCN1CCO[N+](=O)[O-]

Basic Information

ChEMBL ID CHEMBL26266
Phase Preclinical
Structure Type MOL
InChI Key RTYCQOGKZWHQTO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

283.2
MW (Da)
0.60
ALogP
7
HBA
0
HBD
125.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H9N3O7
MW 283.20
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 21.0 nM 7.68 Vasorelaxation activity in the isolated endothelium-denuded rabbit aorta 7837224

Literature References

PubMed DOI Target Context # Activities
7837224 10.1021/jm00001a018 Rattus norvegicus 3
7837224 10.1021/jm00001a018 Oryctolagus cuniculus 1
7837224 10.1021/jm00001a018 No relevant target 1

Data from ChEMBL 36 via Core Engine