Compound Detail
CHEMBL4645468
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CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1C[C@]12CCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4645468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHNMOTPPVMNTJS-VQGKEWTASA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
517.7
MW (Da)
5.06
ALogP
6
HBA
2
HBD
100.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.74
EC50 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.73 | 7.73 | 18.7 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.83 | 6.83 | 149.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 6.58 | 6.26 | 261.0 | 2 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.15 | 5.15 | 7035.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of HDAC3 (unknown origin) | 32331932 |
| Histone deacetylase 1 | IC50 | = | 4.8 | nM | 8.32 | Inhibition of HDAC1 (unknown origin) | 32331932 |
| Histone deacetylase 2 | IC50 | = | 18.7 | nM | 7.73 | Inhibition of HDAC2 (unknown origin) | 32331932 |
| Histone deacetylase 6 | IC50 | = | 149.0 | nM | 6.83 | Inhibition of HDAC6 (unknown origin) | 32331932 |
| Human immunodeficiency virus | EC50 | = | 261.0 | nM | 6.58 | Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... | 32331932 |
| Human immunodeficiency virus | EC50 | = | 1142.0 | nM | 5.94 | Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... | 32331932 |
| Histone deacetylase 8 | IC50 | = | 7035.0 | nM | 5.15 | 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