Compound Detail
CHEMBL3680895
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C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OC[C@@H]1OCC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3680895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OILODYURZOTHSC-MAUKXSAKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
460.8
MW (Da)
3.63
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.21 | 7.21 | 61.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cle... | - |
| Beta-secretase 2 | IC50 | = | 61.0 | nM | 7.21 | Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cle... | - |
| Beta-secretase 2 | IC50 | = | 61.0 | nM | 7.21 | Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cle... | - |
Data from ChEMBL 36 via Core Engine