Compound Detail
CHEMBL209356
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CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O.Cl
Basic Information
| ChEMBL ID | CHEMBL209356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGOVZWKJRBTNRN-ZULKLJBASA-N |
| Parent Compound | CHEMBL1182071 |
| Active Moiety | CHEMBL1182071 |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
3.14
ALogP
9
HBA
6
HBD
186.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | EC50 | 8.1 | 7.664 | 8.0 | 5 |
| Endoplasmin CHEMBL4748 | EC50 | 7.32 | 7.32 | 48.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | EC50 | = | 8.0 | nM | 8.1 | Degradation of Her2 in SKBR3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 10.0 | nM | 8.0 | Upregulation of Hsp70 in SKOV3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 31.0 | nM | 7.51 | Degradation of Her2 in SKOV3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 34.0 | nM | 7.47 | Inhibition of BODIPY-AG binding to human HSP90 | 16854066 |
| Endoplasmin | EC50 | = | 48.0 | nM | 7.32 | Inhibition of BODIPY-AG binding to dog Grp94 | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 58.0 | nM | 7.24 | Upregulation of Hsp70 in SKBR3 cells | 16854066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854066 | 10.1021/jm0603116 | Heat shock protein HSP90 | 5 |
| 16854066 | 10.1021/jm0603116 | Endoplasmin | 1 |
| 16854066 | 10.1021/jm0603116 | SK-OV-3 | 1 |
| 16854066 | 10.1021/jm0603116 | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine