Compound Detail
CHEMBL3895439
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CN1C(=N)N[C@](C)(c2sc3c(-c4ccc(-n5cccn5)nc4)nccc3c2Cl)CS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL3895439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFKSALIFMOOXTH-FQEVSTJZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
3.21
ALogP
8
HBA
2
HBD
116.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | Ki | 7.8 | 7.8 | 16.0 | 2 |
| Cathepsin D CHEMBL2581 | Ki | 5.16 | 5.16 | 6969.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 10.0 | nM | 8.0 | HTRF FRET Assay: Varying concentrations of inhibitors at 3× the final desired co... | - |
| Beta-secretase 2 | Ki | = | 16.0 | nM | 7.8 | HTRF FRET Assay: Inhibitor compounds, prepared at 3× the desired final concentra... | - |
| Beta-secretase 2 | Ki | = | 16.0 | nM | 7.8 | HTRF FRET Assay: Inhibitor compounds, prepared at 3× the desired final concentra... | - |
| Cathepsin D | Ki | = | 6969.0 | nM | 5.16 | Inhibition Assay: Inhibition assay using Cathepsin D. | - |
Data from ChEMBL 36 via Core Engine