Compound Detail
CHEMBL2048750
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Basic Information
| ChEMBL ID | CHEMBL2048750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFODACKMLVBMPT-XBXARRHUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
2.41
ALogP
7
HBA
2
HBD
106.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 8.01 | 8.01 | 9.7 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.74 | 7.74 | 18.1 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.34 | 7.34 | 45.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay | 22439863 |
| Histone deacetylase | IC50 | = | 9.7 | nM | 8.01 | Inhibition of HDAC in human HeLa cell nuclear extract after 30 mins by fluoresce... | 22439863 |
| Histone deacetylase 1 | IC50 | = | 18.1 | nM | 7.74 | Inhibition of human recombinant HDAC1 after 30 mins by fluorometric assay | 22439863 |
| Histone deacetylase 6 | IC50 | = | 45.4 | nM | 7.34 | Inhibition of human recombinant HDAC6 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