Compound Detail
CHEMBL190518
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Basic Information
| ChEMBL ID | CHEMBL190518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZKAJGNFRZFZTB-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.00
ALogP
9
HBA
1
HBD
97.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.82
IC50 3 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL4197 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | EC50 | 5.55 | 5.465 | 2800.0 | 2 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 4.65 | 4.65 | 22300.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.57 | 4.57 | 27200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | EC50 | = | 1500.0 | nM | 5.82 | Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha | 15828828 |
| Heat shock protein HSP 90-alpha | EC50 | = | 2800.0 | nM | 5.55 | Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cel... | 15828828 |
| Heat shock protein HSP 90-alpha | EC50 | = | 4200.0 | nM | 5.38 | Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells | 15828828 |
| Heat shock protein HSP90 | IC50 | = | 22300.0 | nM | 4.65 | Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells | 15828828 |
| SK-BR-3 | IC50 | = | 27200.0 | nM | 4.57 | Inhibitory concentration against SKBr3 cell line | 15828828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828828 | 10.1021/jm049012b | Heat shock protein HSP 90-alpha | 9 |
| 15828828 | 10.1021/jm049012b | RPTEC | 2 |
| 15828828 | 10.1021/jm049012b | Heat shock protein HSP90 | 1 |
| 15828828 | 10.1021/jm049012b | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine