Compound Detail
CHEMBL335683
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Cc1cc(-c2c(F)cc3c4nn(-c5ccccc5)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
Basic Information
| ChEMBL ID | CHEMBL335683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APNKHUNKJVGJLA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
5.58
ALogP
5
HBA
0
HBD
52.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.57
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| DNA topoisomerase II CHEMBL2094255 | EC50 | 5.57 | 5.57 | 2700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 1800.0 | nM | 5.75 | In vitro cytotoxicity was evaluated following 1 hour transient exposure of P388 ... | - |
| DNA topoisomerase II | EC50 | = | 2700.0 | nM | 5.57 | Compound was tested for topoisomerase II inhibition in purified HeLa cells by SD... | - |
| DNA topoisomerase II | EC50 | = | 2700.0 | nM | 5.57 | Inhibitory activity in a cell-free assay of DNA cleavage mediated by purified He... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00044-T | Mus musculus | 2 |
| - | 10.1016/0960-894X(95)00044-T | DNA topoisomerase II | 1 |
| - | 10.1016/0960-894X(95)00044-T | P388 | 1 |
| - | 10.1016/0960-894X(95)00044-T | DNA topoisomerase 2-beta | 1 |
| - | 10.1016/0960-894X(95)00043-S | DNA topoisomerase II | 1 |
Data from ChEMBL 36 via Core Engine