Compound Detail
CHEMBL4456778
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C#CCOc1ccc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)nc1
Basic Information
| ChEMBL ID | CHEMBL4456778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMBDVYLJVOJVAJ-CDNPAEQRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
3.31
ALogP
7
HBA
2
HBD
98.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.15 | 8.905 | 0.7 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
| Beta-secretase 1 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as redu... | 31589043 |
| Beta-secretase 2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31589043 | 10.1021/acs.jmedchem.9b01034 | ADMET | 5 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Beta-secretase 1 | 2 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Beta-secretase 2 | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine