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Compound Detail

CHEMBL50823

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Nc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50823
Phase Preclinical
Structure Type MOL
InChI Key OJMWWLBHDZZSMF-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

223.2
MW (Da)
-1.01
ALogP
6
HBA
1
HBD
135.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H5N5O4
MW 223.15
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.82

Activity Summary

IC50 4 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCC-7
CHEMBL614147
 IC50 6.16 5.855 700.0 2
HT-29
CHEMBL384
 IC50 6.1 5.475 790.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCC-7 IC50 = 700.0 nM 6.16 Inhibitory concentration against murine SCCVII cell line under hypoxic condition 12502371
HT-29 IC50 = 790.0 nM 6.1 Inhibitory concentration against human adenocarcinoma HT-29 cell line under hypo... 12502371
SCC-7 IC50 = 2800.0 nM 5.55 Inhibitory concentration against murine SCCVII cell line under aerobic condition 12502371
HT-29 IC50 = 14100.0 nM 4.85 Inhibitory concentration against human adenocarcinoma HT-29 cell line under aero... 12502371

Literature References

PubMed DOI Target Context # Activities
12502371 10.1021/jm020367+ NON-PROTEIN TARGET 5
12502371 10.1021/jm020367+ SCC-7 3
12502371 10.1021/jm020367+ HT-29 3
12502371 10.1021/jm020367+ Unchecked 1

Data from ChEMBL 36 via Core Engine