Compound Detail
CHEMBL95916
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Basic Information
| ChEMBL ID | CHEMBL95916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHUNPXAEVKBAPH-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
235.3
MW (Da)
2.33
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.3 | 6.3 | 500.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibitory concentration against recombinant human Histone deacetylase 1 | 14613312 |
| Histone deacetylase 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition against partially purified human histone deacetylase 1 (HDAC-1) | 12061890 |
| Histone deacetylase 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human HDAC1 | 19136179 |
| Unchecked | IC50 | = | 501.19 | nM | 6.3 | Inhibition of HDAC | 19136179 |
| Histone deacetylase 8 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of Homo sapiens (human) HDAC8 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613312 | 10.1021/jm0303094 | Histone deacetylase 1 | 1 |
| 12061890 | 10.1021/jm020154k | Histone deacetylase 1 | 1 |
| 19136179 | 10.1016/j.ejmech.2008.12.008 | Histone deacetylase 1 | 1 |
| 19136179 | 10.1016/j.ejmech.2008.12.008 | Unchecked | 1 |
| - | 10.1007/s00044-011-9571-y | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine