Compound Detail
CHEMBL1834095
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Basic Information
| ChEMBL ID | CHEMBL1834095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVOIPLKVZOLUDL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
252.7
MW (Da)
2.50
ALogP
5
HBA
1
HBD
64.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Kd 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 5.16 | 5.16 | 6900.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.03 | 4.03 | 94000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 750.0 | nM | 6.12 | Inhibition of human N-terminal GST-tagged HSP90alpha expressed in Escherichia co... | 21875802 |
| Heat shock protein HSP 90-alpha | Kd | = | 6900.0 | nM | 5.16 | Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturb... | 21875802 |
| HCT-116 | IC50 | = | 94000.0 | nM | 4.03 | Growth inhibition of human HCT116 cells | 21875802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21875802 | 10.1016/j.bmcl.2011.08.001 | Heat shock protein HSP 90-alpha | 2 |
| 21875802 | 10.1016/j.bmcl.2011.08.001 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine