Compound Detail
CHEMBL364456
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Basic Information
| ChEMBL ID | CHEMBL364456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXFUFYZAMILNRB-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
411.8
MW (Da)
4.65
ALogP
6
HBA
1
HBD
69.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
EC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endoplasmin CHEMBL1075323 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL4197 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 4.45 | 4.45 | 35900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endoplasmin | IC50 | = | 500.0 | nM | 6.3 | Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by ... | 25901531 |
| Heat shock protein HSP 90-alpha | EC50 | = | 3700.0 | nM | 5.43 | Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha | 15828828 |
| SK-BR-3 | IC50 | = | 21500.0 | nM | 4.67 | Inhibitory concentration against SKBr3 cell line | 15828828 |
| Heat shock protein HSP90 | IC50 | = | 35900.0 | nM | 4.45 | Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells | 15828828 |
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 |
| 25901531 | 10.1021/acs.jmedchem.5b00197 | Heat shock protein HSP 90-alpha | 1 |
| 25901531 | 10.1021/acs.jmedchem.5b00197 | Heat shock protein HSP 90-beta | 1 |
| 25901531 | 10.1021/acs.jmedchem.5b00197 | Endoplasmin | 1 |
| 25901531 | 10.1021/acs.jmedchem.5b00197 | Heat shock protein 75 kDa, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine