Compound Detail
CHEMBL377782
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C=CCNc1c(O)cc2nc3oc2c1C[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\3C.Cl
Basic Information
| ChEMBL ID | CHEMBL377782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOWXJXWEYFWLFE-WAQHJHMASA-N |
| Parent Compound | CHEMBL1184909 |
| Active Moiety | CHEMBL1184909 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
5.11
ALogP
9
HBA
4
HBD
149.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | EC50 | 6.36 | 6.0267 | 435.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | EC50 | = | 435.0 | nM | 6.36 | Degradation of Her2 in SKOV3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 585.0 | nM | 6.23 | Degradation of Her2 in SKBR3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 3229.0 | nM | 5.49 | Upregulation of Hsp70 in SKOV3 cells | 16854066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854066 | 10.1021/jm0603116 | Heat shock protein HSP90 | 4 |
| 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