Compound Detail
CHEMBL5086629
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Basic Information
| ChEMBL ID | CHEMBL5086629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHURUPXDOHCYCM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
3.89
ALogP
6
HBA
3
HBD
100.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.09 | 5.09 | 8070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of HDAC in human HeLa nuclear extracts using fluorometric substrate i... | 35043615 |
| Histone deacetylase 6 | IC50 | = | 710.0 | nM | 6.15 | Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculov... | 35043615 |
| Histone deacetylase 3 | IC50 | = | 8070.0 | nM | 5.09 | Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect... | 35043615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35043615 | 10.1021/acs.jmedchem.1c01863 | Histone deacetylase | 2 |
| 35043615 | 10.1021/acs.jmedchem.1c01863 | Histone deacetylase 3 | 1 |
| 35043615 | 10.1021/acs.jmedchem.1c01863 | Histone deacetylase 6 | 1 |
| 35043615 | 10.1021/acs.jmedchem.1c01863 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine