Compound Detail
CHEMBL216336
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Basic Information
| ChEMBL ID | CHEMBL216336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEGWDPZGBSMNFF-VWLOTQADSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
4.54
ALogP
3
HBA
3
HBD
91.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.03 | 5.7267 | 930.0 | 3 |
| HeLa CHEMBL399 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 930.0 | nM | 6.03 | Inhibition of HDAC1 (mean IC50) | 16987657 |
| Histone deacetylase 1 | IC50 | = | 930.0 | nM | 6.03 | Inhibition of human HDAC1 | 18247554 |
| HeLa | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of HeLa cell proliferation | 16987657 |
| Histone deacetylase 1 | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of HDAC1 from human HeLa cells | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18247554 | 10.1021/jm7011408 | Histone deacetylase 1 | 2 |
| 16987657 | 10.1016/j.bmcl.2006.09.002 | Histone deacetylase 1 | 1 |
| 16987657 | 10.1016/j.bmcl.2006.09.002 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine