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Compound Detail

CHEMBL3134406

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O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3134406
Phase Preclinical
Structure Type MOL
InChI Key LJOXBIGRIKPBSQ-CCEZHUSRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

287.2
MW (Da)
3.41
ALogP
6
HBA
2
HBD
125.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H9N3O5
MW 287.23
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA topoisomerase
CHEMBL1795082
 IC50 4.2 4.2 62500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA topoisomerase IC50 = 62500.0 nM 4.2 Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled... 24363888

Literature References

PubMed DOI Target Context # Activities
24363888 10.1039/c3md00238a Unchecked 1
24363888 10.1039/c3md00238a DNA topoisomerase 2-alpha 1
24363888 10.1039/c3md00238a DNA topoisomerase 1
24363888 10.1039/c3md00238a Escherichia coli 1
24363888 10.1039/c3md00238a Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine