Compound Detail
CHEMBL2171872
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Basic Information
| ChEMBL ID | CHEMBL2171872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXPPKURNJIRJMQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
5.75
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.86 | 4.86 | 13760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of amyloid beta (1 to 42) aggregation after 24 hrs by Thioflavin-T fl... | 22966981 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 13760.0 | nM | 4.86 | Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibitio... | 26150289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26150289 | 10.1016/j.ejmech.2015.06.036 | Human immunodeficiency virus type 1 integrase | 2 |
| 22966981 | 10.1021/jm301105m | Unchecked | 1 |
| 26150289 | 10.1016/j.ejmech.2015.06.036 | Human immunodeficiency virus 1 | 1 |
| 26150289 | 10.1016/j.ejmech.2015.06.036 | MT4 | 1 |
| 26150289 | 10.1016/j.ejmech.2015.06.036 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine