Compound Detail
CHEMBL495005
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Basic Information
| ChEMBL ID | CHEMBL495005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGRNAQFSIRFIOV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
307.2
MW (Da)
2.14
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.88
EC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Huntingtin CHEMBL5514 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.32 | 5.27 | 4832.5 | 2 |
| HEK293 CHEMBL614818 | EC50 | 4.75 | 4.75 | 17800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Huntingtin | IC50 | = | 1310.0 | nM | 5.88 | Inhibition of Huntingtin protein aggregation by cell based assay | 19243939 |
| HEK293 | IC50 | = | 4832.5 | nM | 5.32 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| HEK293 | IC50 | = | 6083.0 | nM | 5.22 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | EC50 | = | 17800.0 | nM | 4.75 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19243939 | 10.1016/j.bmcl.2009.01.087 | Huntingtin | 1 |
Data from ChEMBL 36 via Core Engine