Compound Detail
CHEMBL193672
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Basic Information
| ChEMBL ID | CHEMBL193672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYMNYUOAXXFCKF-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
2.01
ALogP
8
HBA
1
HBD
111.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.2
EC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL4197 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.2 | 4.2 | 63400.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 4.15 | 4.15 | 70300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | EC50 | = | 3500.0 | nM | 5.46 | Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha | 15828828 |
| SK-BR-3 | IC50 | = | 63400.0 | nM | 4.2 | Inhibitory concentration against SKBr3 cell line | 15828828 |
| Heat shock protein HSP90 | IC50 | = | 70300.0 | nM | 4.15 | 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 |
Data from ChEMBL 36 via Core Engine