Compound Detail
CHEMBL3917414
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Cc1nnc(-c2cccc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(=N)N4)s3)c2)o1
Basic Information
| ChEMBL ID | CHEMBL3917414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAQNMLNBXRBMEC-SFHVURJKSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
452.0
MW (Da)
3.44
ALogP
7
HBA
2
HBD
112.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | Ki | 8.42 | 8.42 | 3.8 | 2 |
| Beta-secretase 1 CHEMBL4822 | Ki | 6.89 | 6.89 | 129.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | Ki | = | 3.8 | nM | 8.42 | HTRF FRET Assay: Inhibitor compounds, prepared at 3× the desired final concentra... | - |
| Beta-secretase 2 | Ki | = | 3.8 | nM | 8.42 | HTRF FRET Assay: Inhibitor compounds, prepared at 3× the desired final concentra... | - |
| Beta-secretase 1 | Ki | = | 129.0 | nM | 6.89 | HTRF FRET Assay: Varying concentrations of inhibitors at 3× the final desired co... | - |
| Beta-secretase 1 | Ki | = | 129.0 | nM | 6.89 | HTRF FRET Assay: Varying concentrations of inhibitors at 3× the final desired co... | - |
Data from ChEMBL 36 via Core Engine