Compound Detail
CHEMBL3235337
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Basic Information
| ChEMBL ID | CHEMBL3235337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSZMVEDRZLWINJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
2.78
ALogP
6
HBA
2
HBD
89.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.22
IC50 1 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta CHEMBL4303 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | Ki | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta | Ki | = | 60.0 | nM | 7.22 | Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) af... | 24673104 |
| Heat shock protein HSP 90-alpha | Ki | = | 62.0 | nM | 7.21 | Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) a... | 24673104 |
| Heat shock protein HSP 90-beta | IC50 | = | 720.0 | nM | 6.14 | Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed a... | 24673104 |
| Heat shock protein 75 kDa, mitochondrial | Ki | = | 8800.0 | nM | 5.06 | Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after ... | 24673104 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24673104 | 10.1021/jm500042s | Heat shock protein HSP 90-beta | 2 |
| 24673104 | 10.1021/jm500042s | Heat shock protein HSP 90-alpha | 1 |
| 24673104 | 10.1021/jm500042s | Endoplasmin | 1 |
| 24673104 | 10.1021/jm500042s | Heat shock protein 75 kDa, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine