Compound Detail
CHEMBL399494
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Basic Information
| ChEMBL ID | CHEMBL399494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQUHEOGMDDNVOX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
4.50
ALogP
5
HBA
3
HBD
93.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.15 | 8.035 | 7.0 | 2 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of HDAC1 | 18060775 |
| Histone deacetylase 1 | IC50 | = | 12.0 | nM | 7.92 | Flag Assay: Novel compounds were tested for their ability to inhibit histone dea... | - |
| Histone deacetylase 2 | IC50 | = | 71.0 | nM | 7.15 | Inhibition of HDAC2 | 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 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine