Compound Detail
CHEMBL2170174
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COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCc3ccc(CN=[N+]=[N-])cc3)cc2)cc(N=[N+]=[N-])c1
Basic Information
| ChEMBL ID | CHEMBL2170174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGBCEGOCWPBOJQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
8.05
ALogP
7
HBA
1
HBD
171.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.1 | 4.1 | 79000.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubat... | 23010266 |
| Histone deacetylase 2 | IC50 | = | 79000.0 | nM | 4.1 | Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincu... | 23010266 |
| Histone deacetylase 1 | IC50 | = | 86000.0 | nM | 4.07 | Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate preincu... | 23010266 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23010266 | 10.1016/j.bmcl.2012.08.104 | Histone deacetylase 8 | 7 |
| 23010266 | 10.1016/j.bmcl.2012.08.104 | Histone deacetylase 3 | 2 |
| 23010266 | 10.1016/j.bmcl.2012.08.104 | Histone deacetylase 2 | 2 |
| 23010266 | 10.1016/j.bmcl.2012.08.104 | Histone deacetylase 1 | 2 |
| 23010266 | 10.1016/j.bmcl.2012.08.104 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine