Compound Detail
CHEMBL2170168
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CC(C)(C)OC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c2)cc1
Basic Information
| ChEMBL ID | CHEMBL2170168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEGXISJBNLDZHQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
7.64
ALogP
6
HBA
1
HBD
162.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.37 | 4.37 | 42600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 42600.0 | nM | 4.37 | Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubat... | 23010266 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23010266 | 10.1016/j.bmcl.2012.08.104 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine