Compound Detail
CHEMBL4176291
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Basic Information
| ChEMBL ID | CHEMBL4176291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHBZRNHYXZOOBT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
2.59
ALogP
6
HBA
2
HBD
99.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.96 | 7.96 | 11.1 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.44 | 7.44 | 36.2 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.0 | 7.0 | 98.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of human recombinant full-length HDAC6 expressed in baculovirus infec... | 29102179 |
| Histone deacetylase 3 | IC50 | = | 11.1 | nM | 7.96 | Inhibition of human recombinant full-length C-terminal GST-tagged HDAC3 expresse... | 29102179 |
| Histone deacetylase 1 | IC50 | = | 36.2 | nM | 7.44 | Inhibition of human recombinant full-length HDAC1 (1 to 482 residues) expressed ... | 29102179 |
| Histone deacetylase 2 | IC50 | = | 98.8 | nM | 7.0 | Inhibition of human recombinant full-length C-terminal GST-tagged HDAC2 expresse... | 29102179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29102179 | 10.1016/j.ejmech.2017.10.022 | Histone deacetylase 6 | 2 |
| 29102179 | 10.1016/j.ejmech.2017.10.022 | Histone deacetylase 1/2/3 | 1 |
| 29102179 | 10.1016/j.ejmech.2017.10.022 | Histone deacetylase 3 | 1 |
| 29102179 | 10.1016/j.ejmech.2017.10.022 | Histone deacetylase 2 | 1 |
| 29102179 | 10.1016/j.ejmech.2017.10.022 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine