Compound Detail
CHEMBL3330753
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COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(/C=C(\C#N)C(N)=O)s4)cc2n3C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL3330753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQOZNVGULYNSJW-LFIBNONCSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
517.7
MW (Da)
7.47
ALogP
7
HBA
1
HBD
81.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Microtubule-associated protein tau CHEMBL1293224 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Microtubule-associated protein tau | IC50 | = | 300.0 | nM | 6.52 | Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thio... | 25086914 |
| Amyloid-beta precursor protein | IC50 | = | 550.0 | nM | 6.26 | Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by t... | 25086914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25086914 | 10.1016/j.ejmech.2014.07.095 | Amyloid-beta precursor protein | 1 |
| 25086914 | 10.1016/j.ejmech.2014.07.095 | Microtubule-associated protein tau | 1 |
| 30055886 | 10.1016/j.bmcl.2018.07.025 | ADMET | 1 |
| 30055886 | 10.1016/j.bmcl.2018.07.025 | HeLa | 1 |
| 30055886 | 10.1016/j.bmcl.2018.07.025 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine