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

CHEMBL2043232

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
CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1OC(C)=O)Cc1cc2ccccc2nc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043232
Phase Preclinical
Structure Type MOL
InChI Key DAFPBOVJIGMUJU-REWPJTCUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
2.01
ALogP
8
HBA
1
HBD
107.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2O6
MW 420.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.10

Activity Summary

IC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.85 7.85 14.2 1
A549
CHEMBL392
 IC50 7.31 7.31 49.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 14.2 nM 7.85 Cytotoxicity against human HCT116 after 72 hrs by SRB assay 22647222
A549 IC50 = 49.2 nM 7.31 Cytotoxicity against human A549 after 72 hrs by SRB assay 22647222

Literature References

PubMed DOI Target Context # Activities
22647222 10.1016/j.ejmech.2012.05.002 HCT-116 1
22647222 10.1016/j.ejmech.2012.05.002 A549 1
22647222 10.1016/j.ejmech.2012.05.002 DNA topoisomerase 1 1
22647222 10.1016/j.ejmech.2012.05.002 No relevant target 1
22647222 10.1016/j.ejmech.2012.05.002 ADMET 1

Data from ChEMBL 36 via Core Engine