Compound Detail
CHEMBL5436391
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Basic Information
| ChEMBL ID | CHEMBL5436391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHWJPMDGGNEXEP-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.44
ALogP
7
HBA
2
HBD
117.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.89 | 6.39 | 130.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.92 | 4.92 | 11990.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 4.87 | 4.87 | 13500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cell... | 37463500 |
| Histone deacetylase 8 | IC50 | = | 1300.0 | nM | 5.89 | Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... | - |
| Histone deacetylase 1 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cell... | 37463500 |
| Histone deacetylase 1 | IC50 | = | 11990.0 | nM | 4.92 | Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... | - |
| Histone deacetylase 6 | IC50 | = | 13500.0 | nM | 4.87 | Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cell... | 37463500 |
| Histone deacetylase 6 | IC50 | = | 13500.0 | nM | 4.87 | Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37463500 | 10.1021/acs.jmedchem.3c00644 | NIH3T3 | 5 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | Histone deacetylase 1 | 1 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | Histone deacetylase 6 | 1 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine