Compound Detail
CHEMBL5176415
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C[C@]12CC34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
Basic Information
| ChEMBL ID | CHEMBL5176415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSOMAHTTWTVBFL-AMPMPRDPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
3.23
ALogP
6
HBA
4
HBD
133.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxoacyl-[acyl-carrier-protein] synthase 2 CHEMBL5341 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxoacyl-[acyl-carrier-protein] synthase 2 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of Staphylococcus aureus FabF | 33538159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33538159 | 10.1021/acs.jmedchem.0c02185 | 3-oxoacyl-[acyl-carrier-protein] synthase 2 | 1 |
| 33538159 | 10.1021/acs.jmedchem.0c02185 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine