Compound Detail
CHEMBL2048755
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Basic Information
| ChEMBL ID | CHEMBL2048755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQLQCIOXDXYBHW-VQHVLOKHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
3.21
ALogP
3
HBA
2
HBD
54.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.49 | 7.49 | 32.1 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.39 | 7.39 | 40.4 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.15 | 7.15 | 71.2 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.42 | 6.42 | 381.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 32.1 | nM | 7.49 | Inhibition of HDAC in human HeLa cell nuclear extract after 30 mins by fluoresce... | 22439863 |
| Histone deacetylase 6 | IC50 | = | 40.4 | nM | 7.39 | Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay | 22439863 |
| Histone deacetylase 1 | IC50 | = | 71.2 | nM | 7.15 | Inhibition of human recombinant HDAC1 after 30 mins by fluorometric assay | 22439863 |
| Histone deacetylase 2 | IC50 | = | 381.1 | nM | 6.42 | Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay | 22439863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22439863 | 10.1021/jm300197a | Histone deacetylase | 1 |
| 22439863 | 10.1021/jm300197a | NON-PROTEIN TARGET | 1 |
| 22439863 | 10.1021/jm300197a | MDA-MB-231 | 1 |
| 22439863 | 10.1021/jm300197a | PC-3 | 1 |
| 22439863 | 10.1021/jm300197a | A549 | 1 |
| 22439863 | 10.1021/jm300197a | Histone deacetylase 1 | 1 |
| 22439863 | 10.1021/jm300197a | Histone deacetylase 2 | 1 |
| 22439863 | 10.1021/jm300197a | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine