Compound Detail
CHEMBL5075729
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Basic Information
| ChEMBL ID | CHEMBL5075729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXWWYFKVBFUVIZ-SGWCAAJKSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
5.45
ALogP
5
HBA
3
HBD
94.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.81 | 7.81 | 15.4 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.29 | 7.29 | 51.6 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.84 | 5.84 | 1430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 8.35 | nM | 8.08 | Inhibition of N-terminal GST-tagged full length human HDAC1 expressed in baculov... | 36399875 |
| Histone deacetylase 2 | IC50 | = | 15.4 | nM | 7.81 | Inhibition of N-terminal GST-tagged full length human HDAC2 expressed in baculov... | 36399875 |
| Histone deacetylase 3 | IC50 | = | 51.6 | nM | 7.29 | Inhibition of N-terminal GST-tagged full length human HDAC3 expressed in baculov... | 36399875 |
| Histone deacetylase 6 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of full length human HDAC6 using FAM-labeled acetylated peptide as su... | 33576627 |
| Histone deacetylase 8 | IC50 | = | 1430.0 | nM | 5.84 | Inhibition of N-terminal GST-tagged full length human HDAC8 expressed in baculov... | 36399875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33576627 | 10.1021/acs.jmedchem.0c01922 | Histone deacetylase 6 | 1 |
| 36399875 | 10.1016/j.ejmech.2022.114920 | Histone deacetylase 1 | 1 |
| 36399875 | 10.1016/j.ejmech.2022.114920 | Histone deacetylase 6 | 1 |
| 36399875 | 10.1016/j.ejmech.2022.114920 | Histone deacetylase 3 | 1 |
| 36399875 | 10.1016/j.ejmech.2022.114920 | Histone deacetylase 2 | 1 |
| 36399875 | 10.1016/j.ejmech.2022.114920 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine