Compound Detail
CHEMBL4860333
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Basic Information
| ChEMBL ID | CHEMBL4860333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQVDRCWYKLNRPA-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
2.76
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.64 | 7.1467 | 2.3 | 3 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.82 | 6.02 | 15.0 | 3 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 4.53 | 4.53 | 29500.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.48 | 4.48 | 32800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6733 | hr | Mus musculus |
| T1/2 | 3.025 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of HDAC6 (unknown origin) | 36073117 |
| Histone deacetylase 6 | IC50 | = | 14.6 | nM | 7.84 | HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency,... | - |
| Histone deacetylase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of full length recombinant C-terminal FLAG-His-tagged human HDAC1 exp... | 33830764 |
| Histone deacetylase 1 | IC50 | = | 5230.0 | nM | 5.28 | Inhibition of HDAC1 (unknown origin) | 36073117 |
| Histone deacetylase 6 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of full length recombinant N-terminal GST-tagged human HDAC6 expresse... | 33830764 |
| Histone deacetylase 1 | IC50 | = | 11100.0 | nM | 4.96 | HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency,... | - |
| Histone deacetylase 3 | IC50 | = | 29500.0 | nM | 4.53 | Inhibition of HDAC3 (unknown origin) | 36073117 |
| Histone deacetylase 2 | IC50 | = | 32800.0 | nM | 4.48 | Inhibition of HDAC2 (unknown origin) | 36073117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33830764 | 10.1021/acs.jmedchem.0c02210 | ADMET | 4 |
| 33830764 | 10.1021/acs.jmedchem.0c02210 | Histone deacetylase 1 | 1 |
| 33830764 | 10.1021/acs.jmedchem.0c02210 | Histone deacetylase 6 | 1 |
| 33830764 | 10.1021/acs.jmedchem.0c02210 | Unchecked | 1 |
| 36073117 | 10.1021/acs.jmedchem.2c00853 | Histone deacetylase 1 | 1 |
| 36073117 | 10.1021/acs.jmedchem.2c00853 | Histone deacetylase 2 | 1 |
| 36073117 | 10.1021/acs.jmedchem.2c00853 | Histone deacetylase 3 | 1 |
| 36073117 | 10.1021/acs.jmedchem.2c00853 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine