Compound Detail
CHEMBL111592
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CS(=O)(=O)Nc1cc(C[n+]2ccccc2)cc(Nc2c3ccccc3nc3ccccc23)c1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL111592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIHWXDJNFISKQB-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1180019 |
| Active Moiety | CHEMBL1180019 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
4.84
ALogP
4
HBA
2
HBD
75.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase II CHEMBL2094255 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase II | IC50 | = | 2970.0 | nM | 5.53 | In vitro 50% inhibition of topoisomerase II mediated k-DNA decatenation | 7650675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7650675 | 10.1021/jm00017a006 | DNA topoisomerase II | 1 |
Data from ChEMBL 36 via Core Engine