Compound Detail
CHEMBL3893399
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CN1C(=N)N[C@](C)(c2sc(-c3ccnc(-c4nc(C5CC5)no4)c3)cc2F)CS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL3893399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRLFWRMMWTVJOL-IBGZPJMESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
2.89
ALogP
8
HBA
2
HBD
125.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | Ki | 7.77 | 7.77 | 17.0 | 2 |
| Beta-secretase 1 CHEMBL4822 | Ki | 6.3 | 6.3 | 498.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | Ki | = | 17.0 | nM | 7.77 | HTRF FRET Assay: Inhibitor compounds, prepared at 3× the desired final concentra... | - |
| Beta-secretase 2 | Ki | = | 17.0 | nM | 7.77 | HTRF FRET Assay: Inhibitor compounds, prepared at 3× the desired final concentra... | - |
| Beta-secretase 1 | Ki | = | 498.0 | nM | 6.3 | HTRF FRET Assay: Varying concentrations of inhibitors at 3× the final desired co... | - |
Data from ChEMBL 36 via Core Engine