Compound Detail
CHEMBL2417980
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CCC[C@@H]1C[C@@H](C(=O)NC([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)SCCOCCSSCCOCCSCC(=O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)N(C)C1
Basic Information
| ChEMBL ID | CHEMBL2417980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BALRMNAVZZUKEJ-AXGDJOGJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
915.2
MW (Da)
2.15
ALogP
18
HBA
7
HBD
233.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Escherichia coli CHEMBL354 | IC50 | 4.74 | 4.74 | 18300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Escherichia coli | IC50 | = | 18300.0 | nM | 4.74 | Inhibition of protein synthesis in Escherichia coli S30 extracts after 90 mins b... | 23786357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23786357 | 10.1021/jm400707f | ADMET | 2 |
| 23786357 | 10.1021/jm400707f | Escherichia coli | 2 |
| 23786357 | 10.1021/jm400707f | Staphylococcus aureus | 2 |
| 23786357 | 10.1021/jm400707f | Bacillus subtilis | 2 |
| 23786357 | 10.1021/jm400707f | Streptococcus pyogenes | 1 |
| 23786357 | 10.1021/jm400707f | Staphylococcus epidermidis | 1 |
| 23786357 | 10.1021/jm400707f | Haemophilus influenzae | 1 |
| 23786357 | 10.1021/jm400707f | Bacillus anthracis | 1 |
| 23786357 | 10.1021/jm400707f | Listeria monocytogenes | 1 |
| 23786357 | 10.1021/jm400707f | Bacillus cereus | 1 |
| 23786357 | 10.1021/jm400707f | Mycolicibacterium smegmatis | 1 |
Data from ChEMBL 36 via Core Engine