Compound Detail
CHEMBL5408688
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Basic Information
| ChEMBL ID | CHEMBL5408688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGHNCIMZMFKLQY-ZHACJKMWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
2.73
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human recombinant HDAC6 using fluorogenic p53 (379-382 residues) (... | 36549114 |
| Histone deacetylase 3 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (... | 36549114 |
| Histone deacetylase 1 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (... | 36549114 |
| Histone deacetylase 8 | IC50 | = | 104.0 | nM | 6.98 | Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-38... | 36549114 |
| Histone deacetylase 4 | IC50 | = | 17100.0 | nM | 4.77 | Inhibition of human recombinant HDAC4 using fluorogenic class IIa (Bos-Lys(trifl... | 36549114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36549114 | 10.1016/j.ejmech.2022.115022 | Histone deacetylase 1 | 1 |
| 36549114 | 10.1016/j.ejmech.2022.115022 | Histone deacetylase 3 | 1 |
| 36549114 | 10.1016/j.ejmech.2022.115022 | Histone deacetylase 4 | 1 |
| 36549114 | 10.1016/j.ejmech.2022.115022 | Histone deacetylase 6 | 1 |
| 36549114 | 10.1016/j.ejmech.2022.115022 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine