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Compound Detail

CHEMBL239519

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CCOc1ccc2c(c1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]2[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239519
Phase Preclinical
Structure Type MOL
InChI Key GOKFEFRMSGXDGK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
0.03
ALogP
7
HBA
1
HBD
100.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N5O4
MW 349.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 5.12 5.12 7600.0 1
HT-29
CHEMBL384
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 7600.0 nM 5.12 Cytotoxicity against human SiHa cells under hypoxic conditions after 4 hrs 18001018
HT-29 IC50 = 18000.0 nM 4.75 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