Compound Detail
CHEMBL3360312
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Basic Information
| ChEMBL ID | CHEMBL3360312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRFHWSYKRFEPRA-CYBMUJFWSA-N |
3
Targets
4
Activities
2
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
2.00
ALogP
7
HBA
2
HBD
115.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
EC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 7.55 | 7.46 | 28.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 441.0 | ng.hr.mL-1 | Mus musculus |
| CL | 144.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 712.45 | nM | Mus musculus |
| F | 39.0 | % | Mus musculus |
| T1/2 | 1.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 10.0 | nM | 8.0 | Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by ... | 25368984 |
| NON-PROTEIN TARGET | EC50 | = | 14.0 | nM | 7.85 | Cytotoxicity against human GTL16 cells after 72 hrs by CellTitre-Glo assay | 25368984 |
| Heat shock protein HSP90 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of HSP90 (unknown origin) assessed as down regulation of Hsp70 after ... | 25368984 |
| Heat shock protein HSP90 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of HSP90 (unknown origin) assessed as down regulation of c-Met after ... | 25368984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25368984 | 10.1021/jm501107q | NON-PROTEIN TARGET | 8 |
| 25368984 | 10.1021/jm501107q | Mus musculus | 5 |
| 25368984 | 10.1021/jm501107q | Heat shock protein HSP90 | 2 |
| 25368984 | 10.1021/jm501107q | Heat shock protein HSP 90-alpha | 1 |
Data from ChEMBL 36 via Core Engine