Compound Detail
CHEMBL4636777
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COc1c(O)cc2c3c1C[C@@H](C)C[C@H](OC)[C@H](O3)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C[C@@H](O)/C=C(\C)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4636777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFUDTWBANAOTEF-YRTOUZEESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
3.46
ALogP
9
HBA
4
HBD
158.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 4.02 | 4.02 | 96000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 96000.0 | nM | 4.02 | Inhibition of HSP90alpha (unknown origin) | 32273216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32273216 | 10.1016/j.bmcl.2020.127168 | Staphylococcus aureus | 2 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | Bacillus amyloliquefaciens | 2 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | Shewanella oneidensis | 2 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | K562 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | HL-60 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | A549 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | MCF7 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | Heat shock protein HSP 90-alpha | 1 |
Data from ChEMBL 36 via Core Engine