Compound Detail
CHEMBL2152855
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CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL2152855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHJGBBQXNNFNOP-PFEQFJNWSA-N |
| Parent Compound | CHEMBL2220900 |
| Active Moiety | CHEMBL2220900 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
3.38
ALogP
6
HBA
4
HBD
125.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit B CHEMBL1921666 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| DNA topoisomerase 4 subunit B CHEMBL2150841 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit B | Ki | = | 9.0 | nM | 8.05 | Inhibition of Staphylococcus aureus DNA gyrase Gyr B subunit by ATPase assay | 24900376 |
| DNA topoisomerase 4 subunit B | Ki | = | 12.0 | nM | 7.92 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 Par E subunit by ATPase ... | 24900376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900376 | 10.1021/ml300234y | DNA gyrase subunit B | 1 |
| 24900376 | 10.1021/ml300234y | DNA topoisomerase 4 subunit B | 1 |
Data from ChEMBL 36 via Core Engine