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

CHEMBL491412

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)CCCNc1c([N+](=O)[O-])cc2c3c(cccc13)C(=O)N(CCCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491412
Phase Preclinical
Structure Type MOL
InChI Key ZNTWTXCFEODHPR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
2.66
ALogP
7
HBA
1
HBD
99.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N5O4
MW 427.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 140.0 nM 6.85 Cytotoxicity against human HT-29 cells after 144 hrs 18774722

Literature References

PubMed DOI Target Context # Activities
18774722 10.1016/j.bmc.2008.08.027 DNA 1
18774722 10.1016/j.bmc.2008.08.027 HT-29 1

Data from ChEMBL 36 via Core Engine