Compound Detail
CHEMBL13935
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
Basic Information
| ChEMBL ID | CHEMBL13935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBLBIGPXRKCBEI-FQEVSTJZSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
442.3
MW (Da)
2.55
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-VLB CHEMBL614927 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| HT-29 CHEMBL384 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 7.55 | 7.55 | 28.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-VLB | IC50 | = | 0.5 | nM | 9.3 | Concentration required to inhibit 50% growth of vinblastine resistant ovarian ca... | 7707314 |
| SK-OV-3 | IC50 | = | 1.0 | nM | 9.0 | Concentration required to inhibit 50% growth of human ovarian cancer cell line(S... | 7707314 |
| HT-29 | IC50 | = | 1.0 | nM | 9.0 | Concentration required to inhibit 50% growth of human colon carcinoma cell line ... | 7707314 |
| DNA topoisomerase 1 | IC50 | = | 28.0 | nM | 7.55 | In vitro fragmentation of DNA in the presence of excess calf thymus topoisomeras... | 7707314 |
| DNA topoisomerase 1 | IC50 | = | 28.0 | nM | 7.55 | Inhibitory activity against DNA topoisomerase I | 10821712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7707314 | 10.1021/jm00007a008 | SK-OV-3 | 1 |
| 7707314 | 10.1021/jm00007a008 | SK-VLB | 1 |
| 7707314 | 10.1021/jm00007a008 | HT-29 | 1 |
| 7707314 | 10.1021/jm00007a008 | DNA topoisomerase 1 | 1 |
| 10821712 | 10.1021/jm990504b | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine