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

CHEMBL4438076

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
O=[N+]([O-])c1ccccc1-n1cc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCCO5)c2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438076
Phase Preclinical
Structure Type MOL
InChI Key OTHVQTPKABLBDX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
4.69
ALogP
10
HBA
1
HBD
130.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19N7O4
MW 481.47
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.65

Activity Summary

IC50 3 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-LU-1
CHEMBL614913
 IC50 4.83 4.83 14750.0 1
KB
CHEMBL398
 IC50 4.69 4.69 20440.0 1
HepG2
CHEMBL395
 IC50 4.36 4.36 43350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-LU-1 IC50 = 14750.0 nM 4.83 Cytotoxicity against human SK-LU-1 cells after 3 days by MTT assay 30337229
KB IC50 = 20440.0 nM 4.69 Cytotoxicity against human KB cells after 3 days by MTT assay 30337229
HepG2 IC50 = 43350.0 nM 4.36 Cytotoxicity against human HepG2 cells after 3 days by MTT assay 30337229

Literature References

PubMed DOI Target Context # Activities
30337229 10.1016/j.bmcl.2018.10.016 KB 3
30337229 10.1016/j.bmcl.2018.10.016 HepG2 3
30337229 10.1016/j.bmcl.2018.10.016 SK-LU-1 3

Data from ChEMBL 36 via Core Engine