Compound Detail
CHEMBL4876454
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Basic Information
| ChEMBL ID | CHEMBL4876454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HACPSCZAVPAEID-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
4.47
ALogP
7
HBA
4
HBD
142.8
PSA (Ų)
0.24
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 9.38 | 9.38 | 0.4 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.6 | 6.6 | 252.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.57 | 6.57 | 271.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.16 | 5.16 | 6851.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 0.42 | nM | 9.38 | Inhibition of HDAC3 (unknown origin) | 33992929 |
| Histone deacetylase 2 | IC50 | = | 252.0 | nM | 6.6 | Inhibition of HDAC2 (unknown origin) | 33992929 |
| Histone deacetylase 1 | IC50 | = | 271.0 | nM | 6.57 | Inhibition of HDAC1 (unknown origin) | 33992929 |
| Histone deacetylase 8 | IC50 | = | 6851.0 | nM | 5.16 | Inhibition of HDAC8 (unknown origin) | 33992929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33992929 | 10.1016/j.ejmech.2021.113526 | Histone deacetylase 1 | 1 |
| 33992929 | 10.1016/j.ejmech.2021.113526 | Histone deacetylase 2 | 1 |
| 33992929 | 10.1016/j.ejmech.2021.113526 | Histone deacetylase 3 | 1 |
| 33992929 | 10.1016/j.ejmech.2021.113526 | Histone deacetylase 6 | 1 |
| 33992929 | 10.1016/j.ejmech.2021.113526 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine