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

CHEMBL241028

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
CN(C)CCNc1n[n+]([O-])c2ccc(OCC3CC3)cc2[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241028
Phase Preclinical
Structure Type MOL
InChI Key NDCFYWBTFYHJMF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
0.26
ALogP
6
HBA
1
HBD
91.3
PSA (Ų)
0.58
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 C15H21N5O3
MW 319.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 5.5 5.5 3200.0 1
HT-29
CHEMBL384
 IC50 5.21 5.21 6200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 32630.03 ng.hr.mL-1 Mus musculus
Cmax 123200.0 nM Mus musculus
T1/2 0.435 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 3200.0 nM 5.5 Cytotoxicity against human SiHa cells under hypoxic conditions after 4 hrs 18001018
HT-29 IC50 = 6200.0 nM 5.21 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 6
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