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Compound Detail

CHEMBL606854

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[O-][n+]1nc(NCCN2CCCCC2)[n+]([O-])c2cc3c(cc21)CCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606854
Phase Preclinical
Structure Type MOL
InChI Key JAGUZUDBQKUVSN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
0.89
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 C17H23N5O2
MW 329.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.76

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 5.89 5.89 1300.0 1
HT-29
CHEMBL384
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 1300.0 nM 5.89 Cytotoxicity against human SiHa cells after 4 hrs under strict hypoxic condition 18847185
HT-29 IC50 = 5800.0 nM 5.24 Cytotoxicity against human HT-29 cells after 4 hrs under strict hypoxic conditio... 18847185

Literature References

PubMed DOI Target Context # Activities
18847185 10.1021/jm800967h HT-29 7
18847185 10.1021/jm800967h SiHa 2
18847185 10.1021/jm800967h No relevant target 1

Data from ChEMBL 36 via Core Engine