Compound Detail
CHEMBL54950
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Basic Information
| ChEMBL ID | CHEMBL54950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVUMGFDAIXWWCV-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
2.12
ALogP
5
HBA
3
HBD
78.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 3 CHEMBL4320 | Ki | 6.4 | 6.2175 | 400.0 | 4 |
| Unchecked CHEMBL612545 | Ki | 6.4 | 6.16 | 400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 3 | Ki | = | 400.0 | nM | 6.4 | Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase II... | 3084785 |
| Unchecked | Ki | = | 400.0 | nM | 6.4 | Inhibition of wild-type Bacillus subtilis DNA polymerase 3-mediated dGTP truncat... | 411934 |
| DNA topoisomerase 3 | Ki | = | 419.76 | nM | 6.38 | Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type). | 6420570 |
| DNA topoisomerase 3 | Ki | = | 420.0 | nM | 6.38 | Inhibition against Bacillus subtilis DNA topoisomerase III (wild type) | 6767030 |
| Unchecked | Ki | = | 1200.0 | nM | 5.92 | Compound was tested for inhibitory activity against DNA pol III of Bacillus subt... | 10354411 |
| DNA topoisomerase 3 | Ki | = | 1949.84 | nM | 5.71 | Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (muta... | 6420570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6420570 | 10.1021/jm00368a013 | DNA topoisomerase 3 | 2 |
| 3084785 | 10.1021/jm00155a016 | DNA topoisomerase 3 | 1 |
| 6767030 | 10.1021/jm00175a007 | DNA topoisomerase 3 | 1 |
| 10354411 | 10.1021/jm980693i | Unchecked | 1 |
| 10354411 | 10.1021/jm980693i | Bacillus subtilis | 1 |
| 411934 | 10.1021/jm00219a015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine