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

CHEMBL255217

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
CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(C)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255217
Phase Preclinical
Structure Type MOL
InChI Key JHXRANSHXKNTBB-IURWMYGYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

514.0
MW (Da)
5.18
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24ClN3O4
MW 513.98
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness 0.13

Activity Summary

IC50 4 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.89 7.89 13.0 1
LoVo
CHEMBL614721
 IC50 7.7 7.7 20.0 1
MCF7
CHEMBL387
 IC50 5.87 5.87 1344.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 13.0 nM 7.89 Antitumor activity against human A549 cells after 4 hrs by MTT assay 18207748
LoVo IC50 = 20.0 nM 7.7 Antitumor activity against human LOVO cells after 4 hrs by MTT assay 18207748
MCF7 IC50 = 1344.0 nM 5.87 Antitumor activity against human MCF7 cells after 4 hrs by MTT assay 18207748

Literature References

PubMed DOI Target Context # Activities
18207748 10.1016/j.bmc.2007.10.046 NON-PROTEIN TARGET 3
18207748 10.1016/j.bmc.2007.10.046 A549 2
18207748 10.1016/j.bmc.2007.10.046 Mus musculus 2
18207748 10.1016/j.bmc.2007.10.046 LoVo 1
18207748 10.1016/j.bmc.2007.10.046 MCF7 1

Data from ChEMBL 36 via Core Engine