Compound Detail
CHEMBL4084164
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Basic Information
| ChEMBL ID | CHEMBL4084164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIEDZYSMTIAQIH-OUKQBFOZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
3.82
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | Ki | 7.85 | 7.85 | 14.1 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 6.63 | 6.63 | 234.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | Ki | 6.14 | 6.14 | 720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | Ki | = | 14.13 | nM | 7.85 | Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expresse... | 29589441 |
| Histone deacetylase 2 | Ki | = | 234.0 | nM | 6.63 | Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expresse... | 29589441 |
| Histone deacetylase 8 | Ki | = | 720.0 | nM | 6.14 | Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) ... | 29589441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29589441 | 10.1021/acs.jmedchem.7b01593 | Histone deacetylase 8 | 1 |
| 29589441 | 10.1021/acs.jmedchem.7b01593 | Histone deacetylase 2 | 1 |
| 29589441 | 10.1021/acs.jmedchem.7b01593 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine