Compound Detail
CHEMBL4535824
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C=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4535824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQVDRQUAJNEZSV-PTUZOVCBSA-N |
1
Targets
2
Activities
1
Assay Types
29
PK Parameters
7
Publications
0
Known Names
Molecular Properties
528.4
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wolbachia CHEMBL4630676 | EC50 | 8.82 | 8.32 | 1.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8850.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 12100.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 9910.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 12100.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 14000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 20700.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 22800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 23700.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 24200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 23000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 33.0 | mL.min-1.g-1 | Mus musculus |
| CL | 8.417 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 6074.6 | nM | Mus musculus |
| Cmax | 3027.84 | nM | Mus musculus |
| Cmax | 3027.84 | nM | Mus musculus |
| Cmax | 5317.64 | nM | Mus musculus |
| Cmax | 8042.69 | nM | Mus musculus |
| Cmax | 12073.5 | nM | Mus musculus |
| F | 61.0 | % | Mus musculus |
| F | 61.1 | % | Mus musculus |
| Fu | 0.034 | - | Mus musculus |
| T1/2 | 9.1 | hr | Mus musculus |
| T1/2 | 8.41 | hr | Mus musculus |
| T1/2 | 7.51 | hr | Mus musculus |
| T1/2 | 4.6 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wolbachia | EC50 | = | 1.5 | nM | 8.82 | Antimicrobial activity against Wolbachia wMel infected in Drosophila melanogaste... | 30730745 |
| Wolbachia | EC50 | = | 15.0 | nM | 7.82 | 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 | 32 |
| 30730745 | 10.1021/acs.jmedchem.8b01854 | Brugia malayi | 5 |
| 30730745 | 10.1021/acs.jmedchem.8b01854 | Wolbachia | 2 |
| 30730745 | 10.1021/acs.jmedchem.8b01854 | Litomosoides sigmodontis | 2 |
| 30730745 | 10.1021/acs.jmedchem.8b01854 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30730745 | 10.1021/acs.jmedchem.8b01854 | PBL | 1 |
| 30730745 | 10.1021/acs.jmedchem.8b01854 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine