Compound Detail
CHEMBL4065147
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Basic Information
| ChEMBL ID | CHEMBL4065147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHKHGVSRGWQPII-UHFFFAOYSA-N |
3
Targets
9
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
345.3
MW (Da)
4.16
ALogP
3
HBA
2
HBD
34.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.96 | 7.785 | 11.0 | 4 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.13 | 5.12 | 7490.0 | 3 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.93 | 4.925 | 11700.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5867 | hr | Homo sapiens |
| T1/2 | 0.6883 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human HDAC6 | 33035922 |
| Histone deacetylase 6 | IC50 | = | 11.4 | nM | 7.94 | Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence assay | 28523102 |
| Histone deacetylase 6 | IC50 | = | 11.4 | nM | 7.94 | Inhibition of HDAC6 (unknown origin) | 36073117 |
| Histone deacetylase 6 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of full length human N-terminal FLAG-tagged HDAC6 (1 to 1215 residues... | 30613344 |
| Histone deacetylase 1 | IC50 | = | 7490.0 | nM | 5.13 | Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay | 28523102 |
| Histone deacetylase 1 | IC50 | = | 7490.0 | nM | 5.13 | Inhibition of HDAC1 (unknown origin) | 36073117 |
| Histone deacetylase 1 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of human HDAC1 | 33035922 |
| Histone deacetylase 8 | IC50 | = | 11700.0 | nM | 4.93 | Inhibition of human HDAC8 | 33035922 |
| Histone deacetylase 8 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of full length human N-terminal FLAG-tagged HDAC8 (1 to 377 residues)... | 30613344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28523102 | 10.1021/acsmedchemlett.7b00012 | Liver | 4 |
| 28523102 | 10.1021/acsmedchemlett.7b00012 | Histone deacetylase 1 | 2 |
| 28523102 | 10.1021/acsmedchemlett.7b00012 | Histone deacetylase 6 | 2 |
| 28523102 | 10.1021/acsmedchemlett.7b00012 | Unchecked | 1 |
| 30613344 | 10.1021/acsmedchemlett.8b00487 | Histone deacetylase 6 | 1 |
| 30613344 | 10.1021/acsmedchemlett.8b00487 | Histone deacetylase 8 | 1 |
| 30613344 | 10.1021/acsmedchemlett.8b00487 | Unchecked | 1 |
| 36073117 | 10.1021/acs.jmedchem.2c00853 | Histone deacetylase 1 | 1 |
| 36073117 | 10.1021/acs.jmedchem.2c00853 | Histone deacetylase 6 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 1 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 6 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine