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Compound Detail

CHEMBL240810

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[O-][n+]1nc(NCCn2cccc2)[n+]([O-])c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240810
Phase Preclinical
Structure Type MOL
InChI Key HOMDUBBBIVBMEK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
0.42
ALogP
5
HBA
1
HBD
83.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13N5O2
MW 271.28
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 6.7 6.7 200.0 1
HT-29
CHEMBL384
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 200.0 nM 6.7 Cytotoxicity against human SiHa cells under hypoxic conditions after 4 hrs 18001018
HT-29 IC50 = 600.0 nM 6.22 Cytotoxicity against human HT29 cells under hypoxic conditions after 4 hrs 18001018

Literature References

PubMed DOI Target Context # Activities
18001018 10.1021/jm070670g HT-29 4
18001018 10.1021/jm070670g SiHa 2
18001018 10.1021/jm070670g No relevant target 1

Data from ChEMBL 36 via Core Engine