Compound Detail
CHEMBL3758882
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Basic Information
| ChEMBL ID | CHEMBL3758882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMHAIDYPJKYSES-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
304.4
MW (Da)
2.69
ALogP
4
HBA
3
HBD
70.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.66 | 6.66 | 221.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of HDAC in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC as s... | 26814680 |
| Histone deacetylase 6 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu... | 26814680 |
| Histone deacetylase 3 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of recombinant human HDAC3 using Boc-Lys(Ac)-AMC as substrate preincu... | 26814680 |
| Histone deacetylase 1 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincu... | 26814680 |
| Histone deacetylase 2 | IC50 | = | 221.0 | nM | 6.66 | Inhibition of recombinant human HDAC2 using Boc-Lys(Ac)-AMC as substrate preincu... | 26814680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26814680 | 10.1016/j.ejmech.2016.01.013 | NON-PROTEIN TARGET | 3 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | Histone deacetylase 1 | 2 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | Histone deacetylase 6 | 2 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | Histone deacetylase | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | Histone deacetylase 2 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | Histone deacetylase 3 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | Histone deacetylase 8 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | Histone deacetylase 4 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | Histone deacetylase 11 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | MCF7 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | HT-29 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | MDA-MB-231 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | A549 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine