Compound Detail
CHEMBL3317810
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C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1ccccc1)NC2=O
Basic Information
| ChEMBL ID | CHEMBL3317810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIRKVCAYPWVTEI-BQIFNABASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
2.93
ALogP
9
HBA
3
HBD
109.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.29 | nM | 9.54 | Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins | 25070421 |
| Histone deacetylase 3 | IC50 | = | 0.68 | nM | 9.17 | Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins | 25070421 |
| Histone deacetylase 2 | IC50 | = | 1.7 | nM | 8.77 | 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