Compound Detail
CHEMBL4438526
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C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C[C@@H](C(F)F)SC(N)=N1
Basic Information
| ChEMBL ID | CHEMBL4438526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCQCOERWQMZZQJ-UGSOOPFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
3.47
ALogP
7
HBA
2
HBD
102.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | IC50 | = | 0.19 | nM | 9.72 | Inhibition of BACE2 (unknown origin) | 30709653 |
| Beta-secretase 1 | IC50 | = | 6.23 | nM | 8.21 | Inhibition of BACE1 (unknown origin) | 30709653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30709653 | 10.1016/j.bmcl.2018.12.049 | ATP-dependent translocase ABCB1 | 1 |
| 30709653 | 10.1016/j.bmcl.2018.12.049 | Beta-secretase 2 | 1 |
| 30709653 | 10.1016/j.bmcl.2018.12.049 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine