Compound Detail
CHEMBL485514
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Basic Information
| ChEMBL ID | CHEMBL485514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYZBNNODRNHVBB-UHFFFAOYSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
3.28
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Histone deacetylase 9 CHEMBL4145 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.11 | 6.11 | 779.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of human recombinant HDAC2 | 18672316 |
| Histone deacetylase 4 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of human recombinant HDAC4 | 18672316 |
| Histone deacetylase 1 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of human recombinant HDAC1 | 18672316 |
| Histone deacetylase 6 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human recombinant HDAC6 | 18672316 |
| Histone deacetylase 9 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of human recombinant HDAC9 | 18672316 |
| Histone deacetylase 3 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of human recombinant HDAC3 | 18672316 |
| Histone deacetylase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of HDAC from human HeLa cells | 18672316 |
| Histone deacetylase 8 | IC50 | = | 779.0 | nM | 6.11 | Inhibition of human recombinant HDAC8 | 18672316 |
| HeLa | IC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human HeLa cells after 4 hrs by WST-1 assay | 18672316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18672316 | 10.1016/j.ejmech.2008.06.020 | P388 | 2 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase 1 | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase 2 | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase 3 | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase 4 | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase 5 | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase 6 | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase 7 | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase 8 | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase 9 | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine