Compound Detail
CHEMBL5203915
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COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N3)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL5203915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMJXPRAOJWHLBN-OALUTQOASA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
2.11
ALogP
7
HBA
3
HBD
134.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 3.0 | nM | 8.52 | Inhibition of BACE1 (unknown origin) | 34838652 |
| Beta-secretase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human ... | 34838652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34838652 | 10.1016/j.bmcl.2021.128463 | ADMET | 3 |
| 34838652 | 10.1016/j.bmcl.2021.128463 | Beta-secretase 1 | 2 |
| 34838652 | 10.1016/j.bmcl.2021.128463 | No relevant target | 2 |
| 34838652 | 10.1016/j.bmcl.2021.128463 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
Data from ChEMBL 36 via Core Engine