Compound Detail
CHEMBL4869402
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CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]32[C@@]2(C)[C@H]1[C@@]1(C)C=CC(=O)OC(C)(C)[C@@H]1C[C@H]2OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4869402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBHXMBRAEKSSSL-YOEPIPLCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
3.83
ALogP
10
HBA
0
HBD
130.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 7.6 | 7.6 | 25.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Kd | = | 25.3 | nM | 7.6 | Binding affinity to recombinant human HSP90alpha by surface plasmon resonance an... | 33661631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33661631 | 10.1021/acs.jnatprod.0c01217 | Heat shock protein HSP 90-alpha | 1 |
Data from ChEMBL 36 via Core Engine