Compound Detail
CHEMBL4104247
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Basic Information
| ChEMBL ID | CHEMBL4104247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMIDPYMXHVUIIM-QZTJIDSGSA-N |
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
3.16
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Histone deacetylase 11 CHEMBL3310 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Histone deacetylase 5 CHEMBL2563 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Polyamine deacetylase HDAC10 CHEMBL5103 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Histone deacetylase 9 CHEMBL4145 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Histone deacetylase 7 CHEMBL2716 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of HDAC6 (unknown origin) | 28453994 |
| Histone deacetylase 8 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of HDAC8 (unknown origin) | 28453994 |
| Histone deacetylase 11 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of HDAC11 (unknown origin) | 28453994 |
| Histone deacetylase 1 | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of HDAC1 (unknown origin) | 28453994 |
| Histone deacetylase 5 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of HDAC5 (unknown origin) | 28453994 |
| Polyamine deacetylase HDAC10 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of HDAC10 (unknown origin) | 28453994 |
| Histone deacetylase 9 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of HDAC9 (unknown origin) | 28453994 |
| Histone deacetylase 7 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of HDAC7 (unknown origin) | 28453994 |
| Histone deacetylase 2 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of HDAC2 (unknown origin) | 28453994 |
| Histone deacetylase 3 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of HDAC3 (unknown origin) | 28453994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28453994 | 10.1016/j.ejmech.2017.04.013 | Histone deacetylase 1 | 1 |
| 28453994 | 10.1016/j.ejmech.2017.04.013 | Histone deacetylase 2 | 1 |
| 28453994 | 10.1016/j.ejmech.2017.04.013 | Histone deacetylase 3 | 1 |
| 28453994 | 10.1016/j.ejmech.2017.04.013 | Histone deacetylase 4 | 1 |
| 28453994 | 10.1016/j.ejmech.2017.04.013 | Histone deacetylase 5 | 1 |
| 28453994 | 10.1016/j.ejmech.2017.04.013 | Histone deacetylase 6 | 1 |
| 28453994 | 10.1016/j.ejmech.2017.04.013 | Histone deacetylase 7 | 1 |
| 28453994 | 10.1016/j.ejmech.2017.04.013 | Histone deacetylase 8 | 1 |
| 28453994 | 10.1016/j.ejmech.2017.04.013 | Histone deacetylase 9 | 1 |
| 28453994 | 10.1016/j.ejmech.2017.04.013 | Polyamine deacetylase HDAC10 | 1 |
| 28453994 | 10.1016/j.ejmech.2017.04.013 | Histone deacetylase 11 | 1 |
Data from ChEMBL 36 via Core Engine