Compound Detail
CHEMBL5646541
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C[C@H](CCC(=O)N1CCCc2ccccc21)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5646541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKRVPEZQBXINAY-HDDSRNDISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
523.8
MW (Da)
5.34
ALogP
4
HBA
3
HBD
81.0
PSA (Ų)
0.50
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Clostridioides difficile CHEMBL614965 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Clostridioides difficile | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of spore germination in Clostridium difficile R20291 assessed as inhi... | 37703709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37703709 | 10.1016/j.ejmech.2023.115788 | Clostridioides difficile | 2 |
Data from ChEMBL 36 via Core Engine