Compound Detail
CHEMBL3759941
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Basic Information
| ChEMBL ID | CHEMBL3759941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJQALHBLSWWPHJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
227.3
MW (Da)
1.63
ALogP
3
HBA
3
HBD
57.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.28 | 6.28 | 526.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 81.0 | nM | 7.09 | Inhibition of HDAC in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC as s... | 26814680 |
| Histone deacetylase 6 | IC50 | = | 92.0 | nM | 7.04 | Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu... | 26814680 |
| Histone deacetylase 1 | IC50 | = | 526.0 | nM | 6.28 | Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincu... | 26814680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26814680 | 10.1016/j.ejmech.2016.01.013 | Histone deacetylase 1 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | Histone deacetylase | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | Histone deacetylase 6 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | MCF7 | 1 |
| 26814680 | 10.1016/j.ejmech.2016.01.013 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine