Compound Detail
CHEMBL5201054
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Basic Information
| ChEMBL ID | CHEMBL5201054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFQVWAVVNKSCBU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
3.45
ALogP
8
HBA
3
HBD
117.8
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.99 | 7.99 | 10.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of HDAC1 (unknown origin) | 35311289 |
| Histone deacetylase 6 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of HDAC6 (unknown origin) | 35311289 |
| Epidermal growth factor receptor | IC50 | = | 10.3 | nM | 7.99 | Inhibition of EGFR (unknown origin) | 35311289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35311289 | 10.1021/acs.jmedchem.1c01714 | Epidermal growth factor receptor | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | Histone deacetylase 1 | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine