Compound Detail
CHEMBL393464
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C[C@@H]1NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL393464 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ITTWBEZYTYPCGB-GAOIQBMKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
597.8
MW (Da)
3.49
ALogP
7
HBA
3
HBD
120.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Histone deacetylase 6 CHEMBL2878 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human HDAC4 expressed in 293T cells | 17881232 |
| Histone deacetylase 1 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of human HDAC1 expressed in 293T cells | 17881232 |
| Histone deacetylase 6 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of mouse HDAC6 expressed in 293T cells | 17881232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17881232 | 10.1016/j.bmc.2007.08.041 | Unchecked | 2 |
| 17881232 | 10.1016/j.bmc.2007.08.041 | Histone deacetylase 1 | 1 |
| 17881232 | 10.1016/j.bmc.2007.08.041 | Histone deacetylase 4 | 1 |
| 17881232 | 10.1016/j.bmc.2007.08.041 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine