Compound Detail
CHEMBL5419917
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CC(C)C[C@H](NC(=O)C(CC1CC1)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)B1OC2C3OC(CC3C(=O)O)C2(C)O1
Basic Information
| ChEMBL ID | CHEMBL5419917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUNHEJRCMTUHHU-RURUYEODSA-N |
2
Targets
2
Activities
1
Assay Types
17
PK Parameters
4
Publications
0
Known Names
Molecular Properties
634.4
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 20S proteasome CHEMBL3831201 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2270.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2680.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 49.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 49.0 | mL.min-1.g-1 | Mus musculus |
| CL | 55.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 158.0 | mL.min-1.g-1 | Macaca mulatta |
| Cmax | 274.28 | nM | Rattus norvegicus |
| F | 34.0 | % | Rattus norvegicus |
| T1/2 | 0.4717 | hr | Homo sapiens |
| T1/2 | 0.4717 | hr | Mus musculus |
| T1/2 | 0.42 | hr | Rattus norvegicus |
| T1/2 | 1.215 | hr | Canis lupus familiaris |
| T1/2 | 0.1467 | hr | Macaca mulatta |
| T1/2 | 24.14 | hr | Rattus norvegicus |
| T1/2 | 30.0 | hr | Rattus norvegicus |
| Tmax | 0.83 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 20S proteasome | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-... | 36806958 |
| RPMI-8226 | IC50 | = | 5.6 | nM | 8.25 | Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell prolif... | 36806958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36806958 | 10.1016/j.ejmech.2023.115187 | ADMET | 29 |
| 36806958 | 10.1016/j.ejmech.2023.115187 | RPMI-8226 | 2 |
| 36806958 | 10.1016/j.ejmech.2023.115187 | 20S proteasome | 1 |
| 36806958 | 10.1016/j.ejmech.2023.115187 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine