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Compound Detail

CHEMBL1944806

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O=[N+]([O-])c1ccc2nc(-c3ccccc3O)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1944806
Phase Preclinical
Structure Type MOL
InChI Key NLOABUHTENDFSD-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

255.2
MW (Da)
2.84
ALogP
4
HBA
2
HBD
92.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9N3O3
MW 255.23
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.11

Activity Summary

IC50 3 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 IC50 6.02 5.86 950.0 2
Unchecked
CHEMBL612545
 IC50 5.35 5.35 4440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 950.0 nM 6.02 Vasorelaxant activity in Rattus norvegicus (rat) aortic rings -
Aorta IC50 = 2010.0 nM 5.7 Vasorelaxant activity in endothelium-denuded Rattus norvegicus (rat) aortic ring... -
Unchecked IC50 = 4440.0 nM 5.35 Inhibition of Wnt/beta-catenin signaling (unknown origin) expressed in HEK293 ce... 28233680

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9533-9 Aorta 2
28233680 10.1016/j.bmc.2017.01.046 Unchecked 2
22264761 10.1016/j.bmc.2011.12.041 Unchecked 1

Data from ChEMBL 36 via Core Engine