Compound Detail
CHEMBL3593928
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COc1cccc(CN2C(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1
Basic Information
| ChEMBL ID | CHEMBL3593928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOZXPLNYHOGSHE-KIHAFNLDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
5.25
ALogP
4
HBA
0
HBD
72.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-synuclein CHEMBL6152 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | Ki | 6.96 | 6.96 | 109.7 | 1 |
| Microtubule-associated protein tau CHEMBL1293224 | Ki | 6.64 | 6.64 | 228.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-synuclein | Ki | = | 3.8 | nM | 8.42 | Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) express... | 26177091 |
| Amyloid-beta precursor protein | Ki | = | 109.7 | nM | 6.96 | Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in... | 26177091 |
| Microtubule-associated protein tau | Ki | = | 228.6 | nM | 6.64 | Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Esch... | 26177091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26177091 | 10.1021/acs.jmedchem.5b00571 | Alpha-synuclein | 1 |
| 26177091 | 10.1021/acs.jmedchem.5b00571 | Amyloid-beta precursor protein | 1 |
| 26177091 | 10.1021/acs.jmedchem.5b00571 | Microtubule-associated protein tau | 1 |
Data from ChEMBL 36 via Core Engine