Compound Detail
CHEMBL4646915
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1
Basic Information
| ChEMBL ID | CHEMBL4646915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSJXEJIQQOXXRQ-RSXGOPAZSA-N |
5
Targets
6
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
5.72
ALogP
7
HBA
1
HBD
97.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.82
EC50 2 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 6.71 | 6.61 | 194.0 | 2 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.66 | 4.66 | 21690.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3606.31 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 700.0 | nM | Rattus norvegicus |
| F | 20.6 | % | Rattus norvegicus |
| T1/2 | 3.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of HDAC1 (unknown origin) | 32331932 |
| Histone deacetylase 2 | IC50 | = | 4.7 | nM | 8.33 | Inhibition of HDAC2 (unknown origin) | 32331932 |
| Human immunodeficiency virus | EC50 | = | 194.0 | nM | 6.71 | Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... | 32331932 |
| Histone deacetylase 6 | IC50 | = | 197.0 | nM | 6.71 | Inhibition of HDAC6 (unknown origin) | 32331932 |
| Human immunodeficiency virus | EC50 | = | 310.0 | nM | 6.51 | Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... | 32331932 |
| Histone deacetylase 8 | IC50 | = | 21690.0 | nM | 4.66 | Inhibition of HDAC8 (unknown origin) | 32331932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32331932 | 10.1016/j.bmcl.2020.127197 | ADMET | 5 |
| 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