Compound Detail
CHEMBL559840
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Basic Information
| ChEMBL ID | CHEMBL559840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWSIHWQXSVOXSU-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
4.79
ALogP
5
HBA
2
HBD
86.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.8
Kd 1 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 9.16 | 9.16 | 0.7 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 5.8 | 5.8 | 1590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 0.69 | nM | 9.16 | Binding affinity to pig spleen Hsp90 ATPase pocket by Bradford assay | 19552433 |
| Heat shock protein HSP90 | IC50 | = | 1590.0 | nM | 5.8 | Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 h... | 19552433 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19552433 | 10.1021/jm900230j | Unchecked | 1 |
| 19552433 | 10.1021/jm900230j | Heat shock protein HSP90 | 1 |
Data from ChEMBL 36 via Core Engine