Compound Detail
CHEMBL3593932
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O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(OCCF)cc1
Basic Information
| ChEMBL ID | CHEMBL3593932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOIUAVCQCDCNFO-YVCQAPTRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
5.59
ALogP
4
HBA
0
HBD
72.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-synuclein CHEMBL6152 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Microtubule-associated protein tau CHEMBL1293224 | Ki | 7.1 | 7.1 | 80.1 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | Ki | 6.85 | 6.85 | 142.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-synuclein | Ki | = | 2.1 | nM | 8.68 | Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) express... | 26177091 |
| Microtubule-associated protein tau | Ki | = | 80.1 | nM | 7.1 | Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Esch... | 26177091 |
| Amyloid-beta precursor protein | Ki | = | 142.4 | nM | 6.85 | Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in... | 26177091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26177091 | 10.1021/acs.jmedchem.5b00571 | Unchecked | 2 |
| 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 |
| 26177091 | 10.1021/acs.jmedchem.5b00571 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine