Compound Detail
CHEMBL4069853
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Basic Information
| ChEMBL ID | CHEMBL4069853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFVAUEUMTWHQIL-RMKNXTFCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
2.21
ALogP
4
HBA
4
HBD
111.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of recombinant human full length HDAC2 using Fluor-de-Lys as substrat... | 28395150 |
| Histone deacetylase 1 | IC50 | = | 1.28 | nM | 8.89 | Inhibition of recombinant human full length HDAC1 using Fluor-de-Lys as substrat... | 28395150 |
| Histone deacetylase 6 | IC50 | = | 8.32 | nM | 8.08 | Inhibition of recombinant human full length HDAC6 using Fluor-de-Lys as substrat... | 28395150 |
| Unchecked | IC50 | = | 8.56 | nM | 8.07 | Inhibition of HDAC in human HeLa cell nuclear extract using Ac-Lys(Ac)-pNA as su... | 28395150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28395150 | 10.1016/j.ejmech.2017.03.079 | PC-3 | 4 |
| 28395150 | 10.1016/j.ejmech.2017.03.079 | Mus musculus | 4 |
| 28395150 | 10.1016/j.ejmech.2017.03.079 | Unchecked | 3 |
| 28395150 | 10.1016/j.ejmech.2017.03.079 | Histone deacetylase 1 | 3 |
| 28395150 | 10.1016/j.ejmech.2017.03.079 | Histone deacetylase 2 | 3 |
| 28395150 | 10.1016/j.ejmech.2017.03.079 | A549 | 1 |
| 28395150 | 10.1016/j.ejmech.2017.03.079 | MDA-MB-231 | 1 |
| 28395150 | 10.1016/j.ejmech.2017.03.079 | ASPC1 | 1 |
| 28395150 | 10.1016/j.ejmech.2017.03.079 | Histone deacetylase 4 | 1 |
| 28395150 | 10.1016/j.ejmech.2017.03.079 | Histone deacetylase 6 | 1 |
| 28395150 | 10.1016/j.ejmech.2017.03.079 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine