Compound Detail
CHEMBL4452333
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CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)C[C@@H](C(C)C)C(=O)C1
Basic Information
| ChEMBL ID | CHEMBL4452333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPICYKHOEXQJGW-UNTWLVQOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
619.9
MW (Da)
6.79
ALogP
9
HBA
1
HBD
105.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.94 | 7.94 | 11.4 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 11.4 | nM | 7.94 | Inhibition of HDAC1 (unknown origin) | 30245394 |
| Histone deacetylase 4 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of HDAC4 (unknown origin) | 30245394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30245394 | 10.1016/j.ejmech.2018.08.073 | Histone deacetylase 1 | 1 |
| 30245394 | 10.1016/j.ejmech.2018.08.073 | Histone deacetylase 4 | 1 |
Data from ChEMBL 36 via Core Engine