Compound Detail
CHEMBL378936
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C=CCN1C(=O)COc2cc3c(O)c(c21)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N3
Basic Information
| ChEMBL ID | CHEMBL378936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZOXTGPZLMUDDU-DTGWPITGSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
627.7
MW (Da)
3.76
ALogP
9
HBA
4
HBD
169.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | EC50 | 6.72 | 6.376 | 190.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | EC50 | = | 190.0 | nM | 6.72 | Degradation of Her2 in SKBR3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 311.0 | nM | 6.51 | Upregulation of Hsp70 in SKBR3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 415.0 | nM | 6.38 | Degradation of Her2 in SKOV3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 541.0 | nM | 6.27 | Inhibition of BODIPY-AG binding to human HSP90 | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 1005.0 | nM | 6.0 | Upregulation of Hsp70 in SKOV3 cells | 16854066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854066 | 10.1021/jm0603116 | Heat shock protein HSP90 | 5 |
| 16854066 | 10.1021/jm0603116 | SK-OV-3 | 1 |
| 16854066 | 10.1021/jm0603116 | SK-BR-3 | 1 |
| 16854066 | 10.1021/jm0603116 | Endoplasmin | 1 |
Data from ChEMBL 36 via Core Engine