Compound Detail
CHEMBL1933455
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Basic Information
| ChEMBL ID | CHEMBL1933455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBPCZABGSAXGTF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
4.93
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.82 | 4.7267 | 15000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Ly... | 22209418 |
| Unchecked | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of BACE1 in chicken primary telencephalon neurons assessed as reducti... | 22209418 |
| Unchecked | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of BACE1 in chicken primary telencephalon neurons assessed as reducti... | 22209418 |
| Unchecked | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of BACE1 in chicken primary telencephalon neurons assessed as reducti... | 22209418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22209418 | 10.1016/j.ejmech.2011.12.016 | Unchecked | 3 |
| 22209418 | 10.1016/j.ejmech.2011.12.016 | Beta-secretase 1 | 2 |
| 22209418 | 10.1016/j.ejmech.2011.12.016 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine