Compound Detail
CHEMBL4078565
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O=C(NC[C@]1(O)CO[C@H](CN2C(=O)c3ccccc3C2=O)[C@H]1O)c1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL4078565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUTKRJSFFIMSSW-LZJOCLMNSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
430.8
MW (Da)
0.86
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | EC50 | 6.58 | 6.24 | 260.0 | 2 |
| Signal transduction protein TRAP CHEMBL4105947 | EC50 | 6.58 | 6.24 | 260.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transduction protein TRAP | EC50 | = | 260.0 | nM | 6.58 | Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as ... | 28105272 |
| Staphylococcus aureus | EC50 | = | 260.0 | nM | 6.58 | Potentiation of vancomycin-induced antibacterial activity against methicillin re... | 35777073 |
| Signal transduction protein TRAP | EC50 | = | 1270.0 | nM | 5.9 | Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as ... | 28105272 |
| Staphylococcus aureus | EC50 | = | 1270.0 | nM | 5.9 | Potentiation of vancomycin-induced antibacterial activity against methicillin re... | 35777073 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28105272 | 10.1021/acsmedchemlett.6b00315 | Signal transduction protein TRAP | 3 |
| 28105272 | 10.1021/acsmedchemlett.6b00315 | Unchecked | 3 |
| 28105272 | 10.1021/acsmedchemlett.6b00315 | Staphylococcus aureus | 2 |
| 35777073 | 10.1021/acs.jmedchem.1c01039 | Staphylococcus aureus | 2 |
| 28105272 | 10.1021/acsmedchemlett.6b00315 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine