Compound Detail
CHEMBL2181045
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Basic Information
| ChEMBL ID | CHEMBL2181045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOXJDFAJJRAMNV-YDWXAUTNSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
4.95
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Kd 1 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Microtubule-associated protein tau CHEMBL1293224 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.4 | 7.835 | 4.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Microtubule-associated protein tau | IC50 | = | 4.0 | nM | 8.4 | Displacement of thiazene red from tau aggregate | 22913544 |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Binding affinity to amyloid beta (unknown origin) | 35759679 |
| Unchecked | IC50 | = | 54.0 | nM | 7.27 | Displacement of thiazene red from amyloid beta (1 to 40) aggregate | 22913544 |
| Unchecked | Kd | = | 54.0 | nM | 7.27 | Binding affinity to tau protein (unknown origin) | 35759679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22913544 | 10.1021/jm300653b | Microtubule-associated protein tau | 4 |
| 22913544 | 10.1021/jm300653b | Unchecked | 2 |
| 35759679 | 10.1021/acs.jmedchem.1c01619 | Unchecked | 2 |
| 22913544 | 10.1021/jm300653b | Mus musculus | 1 |
| 22913544 | 10.1021/jm300653b | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine