Compound Detail
CHEMBL4578840
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C=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2)B(O)N(S(C)(=O)=O)N=C3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4578840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMLGKOVDJFAARV-HMBPLSHCSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
600.5
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wolbachia CHEMBL4630676 | EC50 | 9.1 | 8.575 | 0.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 226.0 | mL.min-1.g-1 | Mus musculus |
| Fu | 0.058 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wolbachia | EC50 | = | 0.8 | nM | 9.1 | Antimicrobial activity against Wolbachia wMel infected in Drosophila melanogaste... | 30730745 |
| Wolbachia | EC50 | = | 9.0 | nM | 8.05 | Antimicrobial activity against Wolbachia pipientis infected in Asian tiger mosqu... | 30730745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30730745 | 10.1021/acs.jmedchem.8b01854 | ADMET | 3 |
| 30730745 | 10.1021/acs.jmedchem.8b01854 | Wolbachia | 2 |
Data from ChEMBL 36 via Core Engine