Compound Detail
CHEMBL4074491
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Basic Information
| ChEMBL ID | CHEMBL4074491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQHAQPRTLMGUHC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
307.7
MW (Da)
3.05
ALogP
4
HBA
2
HBD
67.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.74 | 6.74 | 181.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 181.0 | nM | 6.74 | Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse... | 29190092 |
| Histone deacetylase 6 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of recombinant human full length HDAC6 expressed in fall armyworm Sf9... | 29190092 |
| Histone deacetylase 1 | IC50 | = | 14500.0 | nM | 4.84 | Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 express... | 29190092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29190092 | 10.1021/acs.jmedchem.7b01447 | Histone deacetylase 1 | 3 |
| 29190092 | 10.1021/acs.jmedchem.7b01447 | Histone deacetylase 6 | 3 |
| 29190092 | 10.1021/acs.jmedchem.7b01447 | Unchecked | 2 |
| 29190092 | 10.1021/acs.jmedchem.7b01447 | Histone deacetylase 8 | 1 |
| 29190092 | 10.1021/acs.jmedchem.7b01447 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine