Compound Detail
CHEMBL563500
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
CCc1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2c1C(=O)CC(C)(C)C2
Basic Information
| ChEMBL ID | CHEMBL563500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNILIYDJXXKNNE-KOMQPUFPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
3.40
ALogP
6
HBA
3
HBD
110.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Kd 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.7 | 7.7 | 20.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 20.0 | nM | 7.7 | Binding affinity to pig spleen Hsp90 ATPase pocket by Bradford assay | 19552433 |
| Heat shock protein HSP90 | IC50 | = | 9000.0 | nM | 5.05 | 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