Compound Detail
CHEMBL54490
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Basic Information
| ChEMBL ID | CHEMBL54490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTWVXVNCYFRNJN-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
247.2
MW (Da)
1.43
ALogP
6
HBA
4
HBD
98.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 3 CHEMBL4320 | Ki | 4.11 | 4.11 | 78500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 3 | Ki | = | 78523.56 | nM | 4.11 | Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type). | 6420570 |
| DNA topoisomerase 3 | Ki | = | 78500.0 | nM | 4.11 | Inhibition against Bacillus subtilis DNA topoisomerase III (wild type) | 6767030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6420570 | 10.1021/jm00368a013 | DNA topoisomerase 3 | 2 |
| 6767030 | 10.1021/jm00175a007 | DNA topoisomerase 3 | 1 |
Data from ChEMBL 36 via Core Engine