Compound Detail
CHEMBL5079271
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C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cc4c(cn3)CCCO4)ccc2F)[C@H]1F
Basic Information
| ChEMBL ID | CHEMBL5079271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQNYJWRRSKILGT-NHTJXEOOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
3.80
ALogP
6
HBA
2
HBD
89.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.75 | 7.645 | 18.0 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 5.53 | 5.53 | 2951.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of BACE1 (unknown origin) using APP harboring Swedish Lys/Met mutant-... | 34553947 |
| Beta-secretase 1 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of BACE1 in human SKNBE2 cells expressing wildtype APP assessed as re... | 34553947 |
| Beta-secretase 2 | IC50 | = | 2951.0 | nM | 5.53 | Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-... | 34553947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34553947 | 10.1021/acs.jmedchem.1c00359 | Beta-secretase 1 | 2 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | ADMET | 2 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | Beta-secretase 2 | 1 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | Unchecked | 1 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine