Compound Detail
CHEMBL5204342
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COCCOCCn1c2ccc(F)cc2c2cc(/C=C/c3cc[n+](CCO)c4ccccc34)ccc21.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL5204342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUXVASZSUFMGKK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5222699 |
| Active Moiety | CHEMBL5222699 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
5.20
ALogP
4
HBA
1
HBD
47.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | Kd | 6.18 | 5.7967 | 660.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | Kd | = | 660.0 | nM | 6.18 | Binding affinity to amyloid beta (1 to 40) (unknown origin) oligomer | 35759679 |
| Amyloid-beta precursor protein | Kd | = | 1900.0 | nM | 5.72 | Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils | 35759679 |
| Amyloid-beta precursor protein | Kd | = | 3220.0 | nM | 5.49 | Binding affinity to amyloid beta (1 to 40) (unknown origin) monomer | 35759679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35759679 | 10.1021/acs.jmedchem.1c01619 | Amyloid-beta precursor protein | 3 |
Data from ChEMBL 36 via Core Engine