Compound Detail
CHEMBL3218563
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CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2
Basic Information
| ChEMBL ID | CHEMBL3218563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOHKAMWLDHLUSD-UNAVEXOGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
547.8
MW (Da)
1.65
ALogP
9
HBA
4
HBD
133.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.78 | 5.78 | 1680.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 4.23 | 4.23 | 58880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.94 | nM | 9.03 | Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay | 23997923 |
| Histone deacetylase 6 | IC50 | = | 1680.0 | nM | 5.78 | Inhibition of human recombinant HDAC6 after 1 hr by luminescence assay | 23997923 |
| Histone deacetylase 4 | IC50 | = | 58880.0 | nM | 4.23 | Inhibition of human recombinant HDAC4 after 1 hr by luminescence assay | 23997923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23997923 | 10.1039/c2md20024d | Unchecked | 2 |
| 23997923 | 10.1039/c2md20024d | Histone deacetylase 1 | 1 |
| 23997923 | 10.1039/c2md20024d | Histone deacetylase 4 | 1 |
| 23997923 | 10.1039/c2md20024d | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine