Compound Detail
CHEMBL4071863
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
CC(C)c1cc(-c2onc(C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL4071863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPNJTPQLLKWRCQ-MUUNZHRXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
5.47
ALogP
9
HBA
3
HBD
134.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 6.95 | 6.95 | 112.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 112.0 | nM | 6.95 | Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombi... | 27688186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27688186 | 10.1016/j.ejmech.2016.09.043 | NCI-H3122 | 2 |
| 27688186 | 10.1016/j.ejmech.2016.09.043 | Heat shock protein HSP 90-alpha | 1 |
Data from ChEMBL 36 via Core Engine