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Compound Detail

CHEMBL301391

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COc1cccc2c1[n+]([O-])nc(N)[n+]2[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301391
Phase Preclinical
Structure Type MOL
InChI Key UJLPMYWPORFXGV-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

208.2
MW (Da)
-0.91
ALogP
5
HBA
1
HBD
102.0
PSA (Ų)
0.48
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 C8H8N4O3
MW 208.18
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.09

Activity Summary

IC50 4 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCC-7
CHEMBL614147
 IC50 4.87 4.87 13500.0 1
HT-29
CHEMBL384
 IC50 4.54 4.54 28800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCC-7 IC50 = 13500.0 nM 4.87 Inhibitory concentration against murine SCCVII cell line under hypoxic condition 12502371
HT-29 IC50 = 28800.0 nM 4.54 Inhibitory concentration against human adenocarcinoma HT-29 cell line under hypo... 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