Compound Detail
CHEMBL466459
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CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCC(=O)Nc3ccc(-c4cc(C(=O)NO)no4)cc3)no2)cc1
Basic Information
| ChEMBL ID | CHEMBL466459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXTLHZYBSDYVKP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
562.5
MW (Da)
3.83
ALogP
10
HBA
5
HBD
197.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.77 | 5.77 | 1710.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.72 | 5.72 | 1920.0 | 1 |
| Polyamine deacetylase HDAC10 CHEMBL5103 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 920.0 | nM | 6.04 | Inhibition of human recombinant HDAC1 | 19419863 |
| Histone deacetylase 6 | IC50 | = | 1710.0 | nM | 5.77 | Inhibition of human recombinant HDAC6 | 19419863 |
| Histone deacetylase 3 | IC50 | = | 1920.0 | nM | 5.72 | Inhibition of human recombinant HDAC3 | 19419863 |
| Polyamine deacetylase HDAC10 | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of human recombinant HDAC10 | 19419863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19419863 | 10.1016/j.bmcl.2009.04.058 | NON-PROTEIN TARGET | 2 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | Histone deacetylase 1 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | Histone deacetylase 3 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | Histone deacetylase 6 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | Histone deacetylase 2 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | Polyamine deacetylase HDAC10 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | BXPC-3 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | HuP-T3 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine