Compound Detail
CHEMBL2171877
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O=C1c2ccccc2C(=O)c2c(O)c(O)cc(Nc3ccc(S(=O)(=O)[O-])cc3)c21.[Na+]
Basic Information
| ChEMBL ID | CHEMBL2171877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRTXTIQIGNKAQL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2219857 |
| Active Moiety | CHEMBL2219857 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
411.4
MW (Da)
2.86
ALogP
7
HBA
4
HBD
141.0
PSA (Ų)
0.23
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of amyloid beta (1 to 42) aggregation after 24 hrs by Thioflavin-T fl... | 22966981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22966981 | 10.1021/jm301105m | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine