Compound Detail
CHEMBL3104858
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Basic Information
| ChEMBL ID | CHEMBL3104858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAGDTKJJVCLACJ-ZDUSSCGKSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.38
ALogP
5
HBA
2
HBD
86.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.52
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Endoplasmin CHEMBL1075323 | Ki | 6.43 | 6.43 | 375.0 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | Ki | 5.92 | 5.92 | 1195.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Ki | = | 3.0 | nM | 8.52 | Binding affinity to human N-terminal polyHis-tagged HSP90alpha (D9 to E236) alph... | 24332488 |
| Heat shock protein HSP 90-beta | Ki | = | 4.0 | nM | 8.4 | Binding affinity to human N-terminal polyHis-tagged HSP90beta (D9 to E236) expre... | 24332488 |
| Heat shock protein HSP 90-beta | IC50 | = | 30.0 | nM | 7.52 | Inhibition of HSP90 in Huntington's disease patient derived fibroblasts assessed... | 24673104 |
| Endoplasmin | Ki | = | 375.0 | nM | 6.43 | Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expresse... | 24332488 |
| Heat shock protein 75 kDa, mitochondrial | Ki | = | 1195.0 | nM | 5.92 | Binding affinity to human recombinant TRAP1 after 3 hrs by fluorescence polariza... | 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 | Heat shock protein 75 kDa, mitochondrial | 1 |
| 24332488 | 10.1016/j.bmcl.2013.11.036 | Unchecked | 1 |
| 24673104 | 10.1021/jm500042s | Heat shock protein HSP 90-beta | 1 |
| 24673104 | 10.1021/jm500042s | Unchecked | 1 |
| 24673104 | 10.1021/jm500042s | ADMET | 1 |
Data from ChEMBL 36 via Core Engine