Compound Detail
CHEMBL402712
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Basic Information
| ChEMBL ID | CHEMBL402712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSYKTRYXGUZLBT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
359.8
MW (Da)
3.31
ALogP
6
HBA
2
HBD
73.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human Hsp90-alpha by fluorescence polarization assay | 18197612 |
| HCT-116 | IC50 | = | 9400.0 | nM | 5.03 | Antiproliferation activity against human HCT116 cells | 18197612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18197612 | 10.1021/jm701385c | Heat shock protein HSP 90-alpha | 1 |
| 18197612 | 10.1021/jm701385c | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine