Compound Detail
CHEMBL3771206
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CC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2ccc(cc2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL3771206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNHTWMJDLDLLGM-TWZYLPHCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
3.24
ALogP
8
HBA
2
HBD
113.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.46 | 5.46 | 3480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 470.0 | nM | 6.33 | Inhibition of human KDAC3 | 26681404 |
| Histone deacetylase 6 | IC50 | = | 1610.0 | nM | 5.79 | Inhibition of human KDAC6 | 26681404 |
| Histone deacetylase 1 | IC50 | = | 3480.0 | nM | 5.46 | Inhibition of human KDAC1 | 26681404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28259528 | 10.1016/j.bmc.2017.02.020 | Histone deacetylase 8 | 2 |
| 26681404 | 10.1021/acs.jmedchem.5b01632 | Histone deacetylase 8 | 1 |
| 26681404 | 10.1021/acs.jmedchem.5b01632 | Histone deacetylase 6 | 1 |
| 26681404 | 10.1021/acs.jmedchem.5b01632 | Histone deacetylase 3 | 1 |
| 26681404 | 10.1021/acs.jmedchem.5b01632 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine