Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL606802

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
[O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2ccc3c(c21)CCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606802
Phase Preclinical
Structure Type MOL
InChI Key MBYAHEOBHXINFX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
0.12
ALogP
6
HBA
1
HBD
91.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23N5O3
MW 345.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 4.86 4.86 13900.0 1
HT-29
CHEMBL384
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 13900.0 nM 4.86 Cytotoxicity against human SiHa cells after 4 hrs under strict hypoxic condition 18847185
HT-29 IC50 = 38000.0 nM 4.42 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 6
18847185 10.1021/jm800967h SiHa 2
18847185 10.1021/jm800967h No relevant target 1

Data from ChEMBL 36 via Core Engine