Compound Detail
CHEMBL2158049
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COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCC(=O)N4CCCCC4)C[C@@H]3C(=O)O)c2c1
Basic Information
| ChEMBL ID | CHEMBL2158049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAZICXVFEMNNFC-RPGGLDLESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
3.48
ALogP
6
HBA
2
HBD
103.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 10600.0 | nM | 4.97 | Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay | 21443219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21443219 | 10.1021/jm2002124 | Staphylococcus aureus | 2 |
| 21443219 | 10.1021/jm2002124 | HEp-2 | 1 |
| 21443219 | 10.1021/jm2002124 | Unchecked | 1 |
| 21443219 | 10.1021/jm2002124 | DNA gyrase | 1 |
Data from ChEMBL 36 via Core Engine