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

CHEMBL239325

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
Cc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239325
Phase Preclinical
Structure Type MOL
InChI Key JNXMVALPSVBKBV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
-0.22
ALogP
5
HBA
1
HBD
82.0
PSA (Ų)
0.61
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 C12H17N5O2
MW 263.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 5.96 5.96 1100.0 1
HT-29
CHEMBL384
 IC50 5.72 5.72 1900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 18167.7 ng.hr.mL-1 Mus musculus
Cmax 103800.0 nM Mus musculus
T1/2 0.375 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 1100.0 nM 5.96 Cytotoxicity against human SiHa cells under hypoxic conditions after 4 hrs 18001018
HT-29 IC50 = 1900.0 nM 5.72 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 7
18001018 10.1021/jm070670g Mus musculus 4
18001018 10.1021/jm070670g SiHa 2
18001018 10.1021/jm070670g No relevant target 1
18001018 10.1021/jm070670g Plasma 1

Data from ChEMBL 36 via Core Engine