Compound Detail
CHEMBL449571
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Basic Information
| ChEMBL ID | CHEMBL449571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOZMJXJVQQNXMN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
266.1
MW (Da)
3.21
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
EC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK8/Cyclin C CHEMBL3038474 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| Huntingtin CHEMBL5514 | IC50 | 5.09 | 5.09 | 8130.0 | 1 |
| Huntingtin CHEMBL5514 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK8/Cyclin C | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of CDK8/Cyclin C (unknown origin) using RBER-IRStide as substrate by ... | 33257171 |
| Huntingtin | IC50 | = | 8130.0 | nM | 5.09 | Inhibition of Huntingtin protein aggregation by cell based assay | 19243939 |
| Huntingtin | EC50 | = | 50000.0 | nM | 4.3 | Inhibition of Huntingtin protein aggregation by yeast based assay | 19243939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19243939 | 10.1016/j.bmcl.2009.01.087 | Huntingtin | 2 |
| 33257171 | 10.1016/j.ejmech.2020.113043 | CDK8/Cyclin C | 1 |
Data from ChEMBL 36 via Core Engine