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

CHEMBL2402859

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
CCOC(=O)c1c(-c2c(Cl)c3ccccc3oc2=O)nn(-c2cccc(Cl)c2)c1C(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402859
Phase Preclinical
Structure Type MOL
InChI Key HKGJEXHIKZQRID-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

501.3
MW (Da)
5.31
ALogP
8
HBA
0
HBD
100.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18Cl2N2O6
MW 501.32
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.81

Activity Summary

IC50 3 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.62 4.62 24000.0 1
A549
CHEMBL392
 IC50 4.42 4.42 38000.0 1
HeLa
CHEMBL399
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 24000.0 nM 4.62 Cytotoxicity against human DU145 cells after 48 hrs by MTT assay 23748152
A549 IC50 = 38000.0 nM 4.42 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23748152
HeLa IC50 = 40000.0 nM 4.4 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23748152

Literature References

PubMed DOI Target Context # Activities
23748152 10.1016/j.ejmech.2013.03.042 HeLa 1
23748152 10.1016/j.ejmech.2013.03.042 A549 1
23748152 10.1016/j.ejmech.2013.03.042 DU-145 1

Data from ChEMBL 36 via Core Engine