Compound Detail
CHEMBL404172
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O=C1N[C@@H]2CCCCCCCCCCCC[C@H](NC2=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1CCCCCSSc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL404172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKFLKOYVFNNGEX-WXIAYYLYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
645.9
MW (Da)
5.54
ALogP
7
HBA
3
HBD
120.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of HDAC4 expressed in 293T cells | 17900911 |
| Histone deacetylase 1 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of HDAC1 expressed in 293T cells | 17900911 |
| Histone deacetylase 6 | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of HDAC6 expressed in 293T cells | 17900911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17900911 | 10.1016/j.bmc.2007.09.021 | Histone deacetylase 1 | 1 |
| 17900911 | 10.1016/j.bmc.2007.09.021 | Histone deacetylase 4 | 1 |
| 17900911 | 10.1016/j.bmc.2007.09.021 | Histone deacetylase 6 | 1 |
| 17900911 | 10.1016/j.bmc.2007.09.021 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine