Compound Detail
CHEMBL440642
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Basic Information
| ChEMBL ID | CHEMBL440642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRZHUECSPPUENV-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
5.30
ALogP
5
HBA
2
HBD
75.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.02
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase II CHEMBL2094255 | EC50 | 7.02 | 7.02 | 96.0 | 1 |
| Nucleic Acid CHEMBL345 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| P388 CHEMBL389 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase II | EC50 | = | 96.0 | nM | 7.02 | Inhibitory activity against HeLa cell Topoisomerase II | - |
| Nucleic Acid | EC50 | = | 140.0 | nM | 6.85 | Compound was evaluated for its activity against bacterial DNA gyrase | - |
| P388 | IC50 | = | 250.0 | nM | 6.6 | In vitro cytotoxicity against P388 mouse leukemia cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00160-U | Mus musculus | 2 |
| - | 10.1016/0960-894X(95)00160-U | DNA topoisomerase II | 1 |
| - | 10.1016/0960-894X(95)00160-U | P388 | 1 |
| - | 10.1016/0960-894X(95)00160-U | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine