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

CHEMBL3353763

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
c1coc(-c2cc(-c3ccco3)c3c(n2)-c2ccccc2C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353763
Phase Preclinical
Structure Type MOL
InChI Key GELCCKRFRAZYLF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
5.17
ALogP
3
HBA
0
HBD
39.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13NO2
MW 299.33
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.78

Activity Summary

IC50 3 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.27 5.27 5400.0 1
HeLa
CHEMBL399
 IC50 5.09 5.09 8140.0 1
DU-145
CHEMBL613508
 IC50 4.69 4.69 20620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5400.0 nM 5.27 Cytotoxicity against human MCF7 cells after 2 days by CCK-8 assay 25481396
HeLa IC50 = 8140.0 nM 5.09 Cytotoxicity against human HeLa cells after 2 days by CCK-8 assay 25481396
DU-145 IC50 = 20620.0 nM 4.69 Cytotoxicity against human DU145 cells after 2 days by CCK-8 assay 25481396

Literature References

PubMed DOI Target Context # Activities
25481396 10.1016/j.bmc.2014.11.010 DNA topoisomerase 2-alpha 3
25481396 10.1016/j.bmc.2014.11.010 DNA topoisomerase 1 3
25481396 10.1016/j.bmc.2014.11.010 NON-PROTEIN TARGET 1
25481396 10.1016/j.bmc.2014.11.010 DU-145 1
25481396 10.1016/j.bmc.2014.11.010 HeLa 1
25481396 10.1016/j.bmc.2014.11.010 MCF7 1

Data from ChEMBL 36 via Core Engine