Compound Detail
CHEMBL4847876
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Basic Information
| ChEMBL ID | CHEMBL4847876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJFTZOLNFLMULZ-QSAPEBAKSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
5.35
ALogP
4
HBA
2
HBD
78.1
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.73 | 6.32 | 188.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.45 | 5.99 | 355.0 | 2 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.94 | 5.58 | 1140.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.01 | 4.885 | 9829.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 188.0 | nM | 6.73 | Inhibition of HDAC3 (unknown origin) | 34091041 |
| Histone deacetylase 1 | IC50 | = | 355.0 | nM | 6.45 | Inhibition of HDAC1 (unknown origin) | 34091041 |
| Histone deacetylase 2 | IC50 | = | 1140.0 | nM | 5.94 | Inhibition of HDAC2 (unknown origin) | 34091041 |
| Histone deacetylase 3 | IC50 | = | 1224.0 | nM | 5.91 | Inhibition of HDAC3 (unknown origin) | 34091041 |
| Histone deacetylase 1 | IC50 | = | 2940.0 | nM | 5.53 | Inhibition of HDAC1 (unknown origin) | 34091041 |
| Histone deacetylase 2 | IC50 | = | 5951.0 | nM | 5.22 | Inhibition of HDAC2 (unknown origin) | 34091041 |
| Histone deacetylase 6 | IC50 | = | 9829.0 | nM | 5.01 | Inhibition of HDAC6 (unknown origin) | 34091041 |
| Histone deacetylase 6 | IC50 | = | 17460.0 | nM | 4.76 | Inhibition of HDAC6 (unknown origin) | 34091041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34091041 | 10.1016/j.bmcl.2021.128168 | Human immunodeficiency virus | 4 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 1 | 2 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 2 | 2 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 3 | 2 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 6 | 2 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 8 | 2 |
Data from ChEMBL 36 via Core Engine