Compound Detail
CHEMBL1774147
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COc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
Basic Information
| ChEMBL ID | CHEMBL1774147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEFVEGDPRVNFMP-VHSXEESVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
2.56
ALogP
7
HBA
2
HBD
93.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 6.865 | 40.0 | 2 |
| DNA gyrase CHEMBL3038482 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| DNA gyrase subunit A CHEMBL2424506 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of wild-type Staphylococcus aureus topoisomerase 4-mediated decatenat... | 21425851 |
| Unchecked | IC50 | = | 470.0 | nM | 6.33 | Inhibition of Staphylococcus aureus topoisomerase 4 Ser80Phe mutant-mediated dec... | 21425851 |
| DNA gyrase | IC50 | = | 680.0 | nM | 6.17 | Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition ... | 21425851 |
| DNA gyrase subunit A | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhib... | 21425851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21425851 | 10.1021/jm101604v | Staphylococcus aureus | 6 |
| 21425851 | 10.1021/jm101604v | Unchecked | 4 |
| 21425851 | 10.1021/jm101604v | DNA gyrase | 2 |
| 21425851 | 10.1021/jm101604v | DNA gyrase subunit A | 2 |
| 21425851 | 10.1021/jm101604v | Escherichia coli | 1 |
| 21425851 | 10.1021/jm101604v | HEp-2 | 1 |
Data from ChEMBL 36 via Core Engine