Compound Detail
CHEMBL253309
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CC(C)C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL253309 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NBFXEUJDLBNSLS-PCCBWWKXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
563.8
MW (Da)
3.30
ALogP
7
HBA
3
HBD
120.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of HDAC4 expressed in 293T cells | 17900911 |
| Histone deacetylase 1 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of HDAC1 expressed in 293T cells | 17900911 |
| Histone deacetylase 6 | IC50 | = | 230.0 | nM | 6.64 | 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 |
Data from ChEMBL 36 via Core Engine