Compound Detail
CHEMBL2181036
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2181036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGYNZFHVGOFCMD-KHVHPYDTSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
5.45
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.85
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | Ki | 7.62 | 7.62 | 24.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.57 | 7.57 | 26.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 140.0 | 2 |
| Microtubule-associated protein tau CHEMBL1293224 | IC50 | 6.61 | 6.61 | 246.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | Ki | = | 24.2 | nM | 7.62 | Displacement of [3H]chrysamine G from fibrillar amyloid beta (1 to 40) (unknown ... | 24657049 |
| Unchecked | Ki | = | 26.8 | nM | 7.57 | Binding affinity to amyloid beta (1 to 40) aggregate | 23127889 |
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Displacement of thiazene red from amyloid beta (1 to 40) aggregate | 22913544 |
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Displacement of thiazine red R from amyloid beta (1 to 40) aggregate after 30 mi... | 23127889 |
| Microtubule-associated protein tau | IC50 | = | 246.0 | nM | 6.61 | Displacement of thiazene red from tau aggregate | 22913544 |
| Microtubule-associated protein tau | IC50 | = | 246.0 | nM | 6.61 | Displacement of thiazine red R from human Tau aggregate expressed in Escherichia... | 23127889 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24657049 | 10.1016/j.bmc.2014.02.054 | Amyloid-beta precursor protein | 7 |
| 22913544 | 10.1021/jm300653b | Unchecked | 2 |
| 23127889 | 10.1016/j.bmcl.2012.09.109 | Unchecked | 2 |
| 22913544 | 10.1021/jm300653b | No relevant target | 1 |
| 22913544 | 10.1021/jm300653b | Microtubule-associated protein tau | 1 |
| 23127889 | 10.1016/j.bmcl.2012.09.109 | Microtubule-associated protein tau | 1 |
| 24657049 | 10.1016/j.bmc.2014.02.054 | Mus musculus | 1 |
| 24657049 | 10.1016/j.bmc.2014.02.054 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine