Compound Detail
CHEMBL292910
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COc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)c(C(=O)O)c3)c(I)c2)cc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL292910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBKPAELBRQCOJD-PRKJJMSOSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.4
MW (Da)
6.05
ALogP
4
HBA
2
HBD
93.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | Ki | 9.77 | 9.0533 | 0.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | Ki | = | 0.17 | nM | 9.77 | Inhibition constant for aggregates of amyloid beta compared to [125I]IMSB | 11384236 |
| Amyloid-beta precursor protein | Ki | = | 0.8 | nM | 9.1 | Inhibition constant for aggregates of amyloid beta compared to [125I]IMSB | 11384236 |
| Amyloid-beta precursor protein | Ki | = | 5.1 | nM | 8.29 | Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbe... | 16640346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11384236 | 10.1021/jm010045q | Mus musculus | 27 |
| 11384236 | 10.1021/jm010045q | Amyloid-beta precursor protein | 4 |
| 16640346 | 10.1021/jm051020k | Amyloid-beta precursor protein | 2 |
Data from ChEMBL 36 via Core Engine