Compound Detail
CHEMBL4099064
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Basic Information
| ChEMBL ID | CHEMBL4099064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVQDENKEOQLMNA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
284.4
MW (Da)
3.16
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.61 | 6.61 | 248.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.59 | 4.59 | 25600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 248.0 | nM | 6.61 | Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse... | 29190092 |
| Histone deacetylase 6 | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of recombinant human full length HDAC6 expressed in fall armyworm Sf9... | 29190092 |
| Histone deacetylase 1 | IC50 | = | 25600.0 | nM | 4.59 | 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