Compound Detail
CHEMBL3317814
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C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCN)NC2=O
Basic Information
| ChEMBL ID | CHEMBL3317814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPHGDUASWFHVLG-CMAFZDKKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.7
MW (Da)
1.04
ALogP
10
HBA
4
HBD
135.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 5.5 | nM | 8.26 | Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins | 25070421 |
| Histone deacetylase 3 | IC50 | = | 7.8 | nM | 8.11 | Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins | 25070421 |
| Histone deacetylase 2 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins | 25070421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25070421 | 10.1016/j.bmcl.2014.07.006 | Histone deacetylase 8 | 2 |
| 25070421 | 10.1016/j.bmcl.2014.07.006 | Unchecked | 2 |
| 25070421 | 10.1016/j.bmcl.2014.07.006 | Histone deacetylase 2 | 1 |
| 25070421 | 10.1016/j.bmcl.2014.07.006 | Histone deacetylase 1 | 1 |
| 25070421 | 10.1016/j.bmcl.2014.07.006 | Histone deacetylase 3 | 1 |
Data from ChEMBL 36 via Core Engine