Compound Detail
CHEMBL4649561
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCOCC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4649561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQCTYKLPOJQIET-NOZRDPDXSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
5.54
ALogP
6
HBA
2
HBD
106.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.68
EC50 2 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.5 | 7.5 | 31.3 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 6.63 | 6.19 | 234.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.21 | 6.21 | 618.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.51 | 5.51 | 3089.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of HDAC3 (unknown origin) | 32331932 |
| Histone deacetylase 1 | IC50 | = | 7.9 | nM | 8.1 | Inhibition of HDAC1 (unknown origin) | 32331932 |
| Histone deacetylase 2 | IC50 | = | 31.3 | nM | 7.5 | Inhibition of HDAC2 (unknown origin) | 32331932 |
| Human immunodeficiency virus | EC50 | = | 234.0 | nM | 6.63 | Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... | 32331932 |
| Histone deacetylase 6 | IC50 | = | 618.0 | nM | 6.21 | Inhibition of HDAC6 (unknown origin) | 32331932 |
| Human immunodeficiency virus | EC50 | = | 1786.0 | nM | 5.75 | Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... | 32331932 |
| Histone deacetylase 8 | IC50 | = | 3089.0 | nM | 5.51 | Inhibition of HDAC8 (unknown origin) | 32331932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32331932 | 10.1016/j.bmcl.2020.127197 | Human immunodeficiency virus | 2 |
| 32331932 | 10.1016/j.bmcl.2020.127197 | Histone deacetylase 1 | 1 |
| 32331932 | 10.1016/j.bmcl.2020.127197 | Histone deacetylase 2 | 1 |
| 32331932 | 10.1016/j.bmcl.2020.127197 | Histone deacetylase 3 | 1 |
| 32331932 | 10.1016/j.bmcl.2020.127197 | Histone deacetylase 6 | 1 |
| 32331932 | 10.1016/j.bmcl.2020.127197 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine