Compound Detail
CHEMBL3900791
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CCNC(=O)C1=C(c2ccc(CN3CCOCC3)cc2)/C(=C2\C=C(C(C)C)C(O)=CC2=O)ON1
Basic Information
| ChEMBL ID | CHEMBL3900791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWDZPNJZKUGIIH-QQTULTPQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
2.76
ALogP
7
HBA
3
HBD
100.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein 75 kDa, mitochondrial | IC50 | = | 500.0 | nM | 6.3 | Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues... | 29807796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3885741 | Heat shock protein HSP 90-alpha | 3 |
| 29807796 | 10.1016/j.bmcl.2018.05.031 | HCT-116 | 1 |
| 29807796 | 10.1016/j.bmcl.2018.05.031 | Heat shock protein 75 kDa, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine