Compound Detail
CHEMBL436512
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COc1c(-c2ccc3c(c2)CN[C@@H]3C)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
Basic Information
| ChEMBL ID | CHEMBL436512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYAPVFVWLPPHKD-SNVBAGLBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
4.22
ALogP
6
HBA
2
HBD
76.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| DNA gyrase CHEMBL3038482 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Staphylococcus aureus topoisomerase 4 by decatenation assay | 17228862 |
| DNA gyrase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay | 17228862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17228862 | 10.1021/jm060844e | Staphylococcus aureus | 7 |
| 17228862 | 10.1021/jm060844e | ADMET | 1 |
| 17228862 | 10.1021/jm060844e | Hepatocyte | 1 |
| 17228862 | 10.1021/jm060844e | Unchecked | 1 |
| 17228862 | 10.1021/jm060844e | DNA gyrase | 1 |
| 17228862 | 10.1021/jm060844e | DNA topoisomerase 2-alpha | 1 |
| 17228862 | 10.1021/jm060844e | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine