Compound Detail
CHEMBL13707
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)c1cc2c(CC)c3c(nc2cn1)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC
Basic Information
| ChEMBL ID | CHEMBL13707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGGHNXJJDWXYGA-DEOSSOPVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
2.21
ALogP
9
HBA
1
HBD
120.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 6.02 | 6.02 | 949.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 26.0 | nM | 7.58 | Concentration required to inhibit 50% growth of human colon carcinoma cell line ... | 7707314 |
| DNA topoisomerase 1 | IC50 | = | 949.0 | nM | 6.02 | In vitro fragmentation of DNA in the presence of excess calf thymus topoisomeras... | 7707314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7707314 | 10.1021/jm00007a008 | HT-29 | 1 |
| 7707314 | 10.1021/jm00007a008 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine