Compound Detail
CHEMBL4077012
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COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4077012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQIBNCMMHXKYIX-DLFZDVPBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
664.8
MW (Da)
4.83
ALogP
10
HBA
4
HBD
163.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 6.54 | 6.54 | 285.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 285.0 | nM | 6.54 | 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 | Heat shock protein HSP 90-alpha | 1 |
| 27688186 | 10.1016/j.ejmech.2016.09.043 | NCI-H3122 | 1 |
Data from ChEMBL 36 via Core Engine