Compound Detail
CHEMBL398884
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Basic Information
| ChEMBL ID | CHEMBL398884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDKNSGWZSHUWOU-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
4.37
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.89 | 6.785 | 130.0 | 2 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.55 | 5.55 | 2810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of HDAC1 | 18182289 |
| Histone deacetylase 1 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of HDAC1 | 18060775 |
| Histone deacetylase 3 | IC50 | = | 2810.0 | nM | 5.55 | Inhibition of HDAC3 | 18060775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 1 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 2 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 3 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 4 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 5 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 6 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 7 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 8 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine