Compound Detail
CHEMBL200628
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Basic Information
| ChEMBL ID | CHEMBL200628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYXDSXZBPWSAFA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
4.78
ALogP
5
HBA
3
HBD
86.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | IC50 | = | 600.0 | nM | 6.22 | Binding affinity to Hsp90 by fluorescent polarization assay | 16202589 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of HSP90 | 20206418 |
| Trypanosoma brucei brucei | IC50 | = | 5000.0 | nM | 5.3 | DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16202589 | 10.1016/j.bmcl.2005.08.092 | HCT-116 | 1 |
| 16202589 | 10.1016/j.bmcl.2005.08.092 | Heat shock protein HSP90 | 1 |
| 20206418 | 10.1016/j.ejmech.2010.01.016 | Unchecked | 1 |
| - | 10.6019/CHEMBL2094269 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL2094269 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine