Compound Detail
CHEMBL5219360
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COC(=O)c1c(NC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@H]23)c2ccccc2)sc2c1CCCCCC2
Basic Information
| ChEMBL ID | CHEMBL5219360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEXNWBFHXYBNEX-IPVFLDMMSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
612.7
MW (Da)
3.82
ALogP
8
HBA
4
HBD
154.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | EC50 | 6.75 | 6.75 | 180.0 | 2 |
| Bacillus subtilis CHEMBL359 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | EC50 | = | 180.0 | nM | 6.75 | Antibacterial activity against Staphylococcus aureus NCIM 2010 assessed as bacte... | 35696863 |
| Staphylococcus aureus | EC50 | = | 180.0 | nM | 6.75 | Antibacterial activity against Staphylococcus aureus NCIM 2010 assessed as reduc... | 35696863 |
| Bacillus subtilis | EC50 | = | 260.0 | nM | 6.58 | Antibacterial activity against Bacillus subtilis NCIM 2079 assessed as reduction... | 35696863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35696863 | 10.1016/j.ejmech.2022.114502 | Staphylococcus aureus | 3 |
| 35696863 | 10.1016/j.ejmech.2022.114502 | Mycobacterium tuberculosis | 2 |
| 35696863 | 10.1016/j.ejmech.2022.114502 | Bacillus subtilis | 2 |
| 35696863 | 10.1016/j.ejmech.2022.114502 | Escherichia coli | 1 |
| 35696863 | 10.1016/j.ejmech.2022.114502 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine