Compound Detail
CHEMBL3104860
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Basic Information
| ChEMBL ID | CHEMBL3104860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GENUPDQCNCBCTQ-LBPRGKRZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
3.07
ALogP
5
HBA
2
HBD
86.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| Endoplasmin CHEMBL1075323 | Ki | 5.58 | 5.58 | 2650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Ki | = | 125.0 | nM | 6.9 | Binding affinity to human N-terminal polyHis-tagged HSP90alpha (D9 to E236) alph... | 24332488 |
| Heat shock protein HSP 90-beta | Ki | = | 125.0 | nM | 6.9 | Binding affinity to human N-terminal polyHis-tagged HSP90beta (D9 to E236) expre... | 24332488 |
| Endoplasmin | Ki | = | 2650.0 | nM | 5.58 | Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expresse... | 24332488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24332488 | 10.1016/j.bmcl.2013.11.036 | Heat shock protein HSP 90-alpha | 1 |
| 24332488 | 10.1016/j.bmcl.2013.11.036 | Heat shock protein HSP 90-beta | 1 |
| 24332488 | 10.1016/j.bmcl.2013.11.036 | Endoplasmin | 1 |
| 24332488 | 10.1016/j.bmcl.2013.11.036 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine