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

CHEMBL239534

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
CCCN(CCC)CCNc1n[n+]([O-])c2ccc(C)cc2[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239534
Phase Preclinical
Structure Type MOL
InChI Key SYHSYTMDFHAGIY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
1.34
ALogP
5
HBA
1
HBD
82.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25N5O2
MW 319.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.94

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 5.57 5.57 2700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 830.47 ng.hr.mL-1 Mus musculus
Cmax 3800.0 nM Mus musculus
T1/2 0.2883 hr Mus musculus

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 = 2700.0 nM 5.57 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 Mus musculus 4
18001018 10.1021/jm070670g SiHa 2
18001018 10.1021/jm070670g No relevant target 1

Data from ChEMBL 36 via Core Engine