Compound Detail
CHEMBL3342324
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C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL3342324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGRSXMWWGUOTAO-VIEJTCJKSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
718.9
MW (Da)
1.02
ALogP
8
HBA
3
HBD
174.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Kd 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit CHEMBL3341578 | Kd | 6.52 | 6.52 | 300.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 5.06 | 5.06 | 8760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit | Kd | = | 300.0 | nM | 6.52 | Activation of Escherichia coli ClpP by ITC method | 25255326 |
| Staphylococcus aureus | IC50 | = | 8760.0 | nM | 5.06 | Antibacterial activity against methicillin-resistant Staphylococcus aureus NRS11... | 30951303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25255326 | 10.1021/np500158q | ATP-dependent Clp protease proteolytic subunit | 2 |
| 25255326 | 10.1021/np500158q | Neisseria meningitidis | 1 |
| 25255326 | 10.1021/np500158q | Streptococcus pneumoniae | 1 |
| 25255326 | 10.1021/np500158q | Staphylococcus aureus | 1 |
| 30951303 | 10.1021/acs.jmedchem.9b00370 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine