Compound Detail
CHEMBL4533100
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C=C(CC/C=C(\C)CC/C=C(\C)C(=O)O)C(O)CC/C(C)=C/Cc1cc(C(=O)O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4533100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMZMZNYDMJLIQJ-BWPQMLQWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
5.81
ALogP
4
HBA
4
HBD
115.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.83 | 4.83 | 14700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 14700.0 | nM | 4.83 | Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK-Quencher substrate incu... | 31244141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31244141 | 10.1021/acs.jnatprod.8b01092 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine