Compound Detail
CHEMBL3317817
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CC(C)(C)OC(=O)NCCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
Basic Information
| ChEMBL ID | CHEMBL3317817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTUXNVSIYBGMNH-AFVUVFFESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
611.8
MW (Da)
2.99
ALogP
11
HBA
4
HBD
148.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.02 | 9.02 | 1.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.96 | nM | 9.02 | Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins | 25070421 |
| Histone deacetylase 2 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins | 25070421 |
| Histone deacetylase 3 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins | 25070421 |
| Histone deacetylase 8 | IC50 | = | 790.0 | nM | 6.1 | Inhibition of HDAC8 (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 | Unchecked | 2 |
| 25070421 | 10.1016/j.bmcl.2014.07.006 | Histone deacetylase 1 | 1 |
| 25070421 | 10.1016/j.bmcl.2014.07.006 | Histone deacetylase 2 | 1 |
| 25070421 | 10.1016/j.bmcl.2014.07.006 | Histone deacetylase 3 | 1 |
| 25070421 | 10.1016/j.bmcl.2014.07.006 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine