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

CHEMBL426842

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
c1cnc(NCC2CCCO2)c(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426842
Phase Preclinical
Structure Type MOL
InChI Key QFGIYKJHRAVEQI-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.19
ALogP
9
HBA
2
HBD
103.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N5O4
MW 381.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.29

Activity Summary

EC50 1 meas. best 6.48
IC50 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 EC50 6.48 6.48 330.0 1
Tubulin
CHEMBL2095182
 IC50 4.81 4.81 15500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 EC50 = 330.0 nM 6.48 Cell cycle arrest in A431 cells by accumulation at G2/M phase 16377187
Tubulin IC50 = 15500.0 nM 4.81 Inhibition of tubulin polymerization 16377187

Literature References

PubMed DOI Target Context # Activities
16377187 10.1016/j.bmcl.2005.11.094 Tubulin 1
16377187 10.1016/j.bmcl.2005.11.094 A-431 1

Data from ChEMBL 36 via Core Engine