Compound Detail
CHEMBL501242
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O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(C(=O)N2COC[C@@H]2c2ccc(F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL501242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVDIEGWQUNXUPW-OYFGVDPJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
671.1
MW (Da)
3.57
ALogP
9
HBA
4
HBD
175.3
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human recombinant Arg235 region of BACE1 by FRET assay | 19345096 |
| Beta-secretase 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human recombinant BACE1 by FRET assay | 22178553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19345096 | 10.1016/j.bmcl.2009.03.049 | Beta-secretase 1 | 3 |
| 22178553 | 10.1016/j.bmcl.2011.11.102 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine