Compound Detail
CHEMBL4537684
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Basic Information
| ChEMBL ID | CHEMBL4537684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQBBNABXOTUYRL-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.58
ALogP
7
HBA
2
HBD
102.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.29 | 7.29 | 51.0 | 2 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.14 | 6.14 | 731.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.92 | 4.92 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infec... | 30525585 |
| Histone deacetylase 6 | IC50 | = | 51.0 | nM | 7.29 | Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... | - |
| Histone deacetylase 8 | IC50 | = | 731.0 | nM | 6.14 | Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infec... | 30525585 |
| Histone deacetylase 8 | IC50 | = | 731.0 | nM | 6.14 | Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... | - |
| Histone deacetylase 1 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infec... | 30525585 |
| Histone deacetylase 1 | IC50 | = | 12000.0 | nM | 4.92 | Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30525585 | 10.1021/acs.jmedchem.8b01590 | Histone deacetylase 1 | 1 |
| 30525585 | 10.1021/acs.jmedchem.8b01590 | Histone deacetylase 6 | 1 |
| 30525585 | 10.1021/acs.jmedchem.8b01590 | Histone deacetylase 8 | 1 |
| 30525585 | 10.1021/acs.jmedchem.8b01590 | Histone deacetylase 11 | 1 |
| 30525585 | 10.1021/acs.jmedchem.8b01590 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine