Compound Detail
CHEMBL393360
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CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL393360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSJYBAMFGRGVOF-OIFMFDPVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
-0.11
ALogP
8
HBA
4
HBD
142.7
PSA (Ų)
0.23
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.05 | 6.05 | 881.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of HDAC1 in presence of DTT | 17958342 |
| Histone deacetylase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of HDAC in HeLa nuclear extract in presence of DTT | 17958342 |
| MCF7 | IC50 | = | 37.0 | nM | 7.43 | Growth inhibition of MCF7 cells | 17958342 |
| Histone deacetylase 6 | IC50 | = | 881.0 | nM | 6.05 | Inhibition of HDAC6 in presence of DTT | 17958342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17958342 | 10.1021/jm0703800 | MCF7 | 2 |
| 17958342 | 10.1021/jm0703800 | Histone deacetylase | 1 |
| 17958342 | 10.1021/jm0703800 | Histone deacetylase 1 | 1 |
| 17958342 | 10.1021/jm0703800 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine