Compound Detail
CHEMBL3938429
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Basic Information
| ChEMBL ID | CHEMBL3938429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGCJGLSCOWAZHA-QFIPXVFZSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.59
ALogP
5
HBA
5
HBD
99.3
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.71 | 5.71 | 1950.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.37 | 5.37 | 4230.0 | 1 |
| Polyamine deacetylase HDAC10 CHEMBL5103 | IC50 | 5.22 | 5.22 | 6070.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human HDAC6 using FAM-labeled acetylated peptide as substrate incu... | 33035922 |
| Histone deacetylase | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of HDAC (unknown origin) using Fluor-Lys as substrate | - |
| Histone deacetylase 1 | IC50 | = | 1950.0 | nM | 5.71 | Inhibition of human HDAC1 using FAM-labeled acetylated peptide as substrate incu... | 33035922 |
| Histone deacetylase 8 | IC50 | = | 4230.0 | nM | 5.37 | Inhibition of human HDAC8 using FAM-labeled acetylated peptide as substrate incu... | 33035922 |
| Polyamine deacetylase HDAC10 | IC50 | = | 6070.0 | nM | 5.22 | Inhibition of human HDAC10 using FAM-labeled acetylated peptide as substrate inc... | 33035922 |
| Histone deacetylase 2 | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of human HDAC2 using FAM-labeled acetylated peptide as substrate incu... | 33035922 |
| NON-PROTEIN TARGET | IC50 | = | 55000.0 | nM | 4.26 | Antiproliferative activity against human PC3 cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 1 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 2 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 8 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 6 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Polyamine deacetylase HDAC10 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine