Compound Detail
CHEMBL1213457
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Basic Information
| ChEMBL ID | CHEMBL1213457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGDMFBRXTHKRPA-GRCJMCHGSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
357.3
MW (Da)
1.09
ALogP
7
HBA
6
HBD
151.5
PSA (Ų)
0.15
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Histone deacetylase 5 CHEMBL2563 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | Ki | 6.02 | 6.02 | 950.0 | 1 |
| Histone deacetylase 7 CHEMBL2716 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Histone deacetylase 9 CHEMBL4145 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | Ki | = | 32.0 | nM | 7.5 | Inhibition of human HDAC6 | 20139990 |
| Histone deacetylase 8 | Ki | = | 50.0 | nM | 7.3 | Activity of human HDAC8 | 20139990 |
| Histone deacetylase 2 | Ki | = | 70.0 | nM | 7.16 | Inhibition of human HDAC2 | 20139990 |
| Histone deacetylase 1 | Ki | = | 120.0 | nM | 6.92 | Inhibition of human HDAC1 | 20139990 |
| Histone deacetylase 3 | Ki | = | 120.0 | nM | 6.92 | Inhibition of human HDAC3 | 20139990 |
| Histone deacetylase 5 | Ki | = | 180.0 | nM | 6.75 | Inhibition of human HDAC5 | 20139990 |
| Histone deacetylase 4 | Ki | = | 950.0 | nM | 6.02 | Inhibition of human HDAC4 | 20139990 |
| Histone deacetylase 7 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human HDAC7 | 20139990 |
| Histone deacetylase 9 | Ki | = | 1400.0 | nM | 5.85 | Inhibition of human HDAC9 | 20139990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase 6 | 2 |
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase | 1 |
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase 1 | 1 |
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase 2 | 1 |
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase 3 | 1 |
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase 4 | 1 |
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase 5 | 1 |
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase 7 | 1 |
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase 8 | 1 |
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase 9 | 1 |
Data from ChEMBL 36 via Core Engine