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Compound Detail

CHEMBL240363

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CC(C)(C)c1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240363
Phase Preclinical
Structure Type MOL
InChI Key KHMCTYBKZNXDGH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
1.70
ALogP
5
HBA
1
HBD
82.0
PSA (Ų)
0.67
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 C18H27N5O2
MW 345.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.97

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 6.22 6.22 600.0 1
HT-29
CHEMBL384
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 600.0 nM 6.22 Cytotoxicity against human SiHa cells under hypoxic conditions after 4 hrs 18001018
HT-29 IC50 = 4000.0 nM 5.4 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 5
18001018 10.1021/jm070670g SiHa 2
18001018 10.1021/jm070670g No relevant target 1

Data from ChEMBL 36 via Core Engine