Compound Detail
CHEMBL5571522
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Basic Information
| ChEMBL ID | CHEMBL5571522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVLOMOSHXWTJSE-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
3.61
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.93 | 5.395 | 1170.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.25 | 5.25 | 5610.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.17 | 5.17 | 6720.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.59 | 4.59 | 25400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | IC50 | = | 139.0 | nM | 6.86 | Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) exp... | 37979441 |
| Unchecked | IC50 | = | 1170.0 | nM | 5.93 | Inhibition of Class IIa/8 HDAC in human THP-1 cells preincubated for 18 hrs foll... | 37979441 |
| Histone deacetylase 6 | IC50 | = | 5610.0 | nM | 5.25 | Inhibition of human recombinant HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu... | 37979441 |
| Histone deacetylase 8 | IC50 | = | 6720.0 | nM | 5.17 | Inhibition of human recombinant HDAC8 using Boc-Lys-(Tfa)-AMC as substrate prein... | 37979441 |
| Unchecked | IC50 | = | 13700.0 | nM | 4.86 | Inhibition of Class I/IIb HDAC in human THP-1 cells preincubated for 18 hrs foll... | 37979441 |
| Histone deacetylase 2 | IC50 | = | 25400.0 | nM | 4.59 | Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincu... | 37979441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37979441 | 10.1016/j.ejmech.2023.115907 | Unchecked | 7 |
| 37979441 | 10.1016/j.ejmech.2023.115907 | THP-1 | 2 |
| 37979441 | 10.1016/j.ejmech.2023.115907 | Histone deacetylase 4 | 1 |
| 37979441 | 10.1016/j.ejmech.2023.115907 | Histone deacetylase 2 | 1 |
| 37979441 | 10.1016/j.ejmech.2023.115907 | Histone deacetylase 6 | 1 |
| 37979441 | 10.1016/j.ejmech.2023.115907 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine