Compound Detail
CHEMBL211295
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CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(NC[C@H](O)CO)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 | CHEMBL211295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUIBKQFMQOIMEG-VLRIQGJISA-N |
| Parent Compound | CHEMBL1182092 |
| Active Moiety | CHEMBL1182092 |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
621.7
MW (Da)
2.32
ALogP
11
HBA
8
HBD
213.1
PSA (Ų)
0.13
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | EC50 | 7.04 | 6.66 | 91.0 | 4 |
| Endoplasmin CHEMBL4748 | EC50 | 6.88 | 6.88 | 131.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | EC50 | = | 91.0 | nM | 7.04 | Inhibition of BODIPY-AG binding to human HSP90 | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 102.0 | nM | 6.99 | Upregulation of Hsp70 in SKBR3 cells | 16854066 |
| Endoplasmin | EC50 | = | 131.0 | nM | 6.88 | Inhibition of BODIPY-AG binding to dog Grp94 | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 321.0 | nM | 6.49 | Degradation of Her2 in SKBR3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 756.0 | nM | 6.12 | Degradation of Her2 in SKOV3 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