Compound Detail
CHEMBL4561849
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Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)c1
Basic Information
| ChEMBL ID | CHEMBL4561849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDHZALOQNQTHFY-INCWNZBPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.26
ALogP
7
HBA
2
HBD
133.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.09 | nM | 10.05 | Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amylo... | 30709653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30709653 | 10.1016/j.bmcl.2018.12.049 | Beta-secretase 1 | 1 |
| 30709653 | 10.1016/j.bmcl.2018.12.049 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine