Compound Detail
CHEMBL400043
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O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(=O)cc(C(=O)N2COC[C@@H]2c2ccccc2)o1
Basic Information
| ChEMBL ID | CHEMBL400043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVYIBMDIDAIBLH-HFASVGIHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
635.6
MW (Da)
2.33
ALogP
10
HBA
4
HBD
192.6
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human recombinant BACE1 by FRET assay | 18261904 |
| Beta-secretase 1 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human recombinant Arg235 region of BACE1 by FRET assay | 19345096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18261904 | 10.1016/j.bmcl.2008.01.056 | Beta-secretase 1 | 3 |
| 19345096 | 10.1016/j.bmcl.2009.03.049 | Beta-secretase 1 | 1 |
| 24360554 | 10.1016/j.bmcl.2013.12.007 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine