Compound Detail
CHEMBL194716
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Basic Information
| ChEMBL ID | CHEMBL194716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNQWZHLNMCVUGP-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
346.6
MW (Da)
4.00
ALogP
5
HBA
2
HBD
80.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.44
EC50 2 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | EC50 | 4.81 | 4.81 | 15400.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL4197 | EC50 | 4.81 | 4.81 | 15400.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 4.32 | 4.32 | 47800.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 4.32 | 4.32 | 47800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | EC50 | = | 15400.0 | nM | 4.81 | Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha | 15828828 |
| Heat shock protein HSP 90-alpha | EC50 | = | 15400.0 | nM | 4.81 | biochemical assay: The biochemical assay tests competitive binding of compounds ... | - |
| SK-BR-3 | IC50 | = | 36000.0 | nM | 4.44 | Inhibitory concentration against SKBr3 cell line | 15828828 |
| Heat shock protein HSP90 | IC50 | = | 47800.0 | nM | 4.32 | Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells | 15828828 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 47800.0 | nM | 4.32 | biochemical assay: The biochemical assay tests competitive binding of compounds ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828828 | 10.1021/jm049012b | Heat shock protein HSP 90-alpha | 1 |
| 15828828 | 10.1021/jm049012b | Heat shock protein HSP90 | 1 |
| 15828828 | 10.1021/jm049012b | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine