Compound Detail
CHEMBL4648704
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1
Basic Information
| ChEMBL ID | CHEMBL4648704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFMBZKSOOBYSIH-VPUSJEBWSA-N |
6
Targets
7
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
6.11
ALogP
7
HBA
1
HBD
97.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.22
EC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 6.96 | 6.89 | 111.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7653.94 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1430.0 | nM | Rattus norvegicus |
| F | 68.9 | % | Rattus norvegicus |
| T1/2 | 8.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of HDAC3 (unknown origin) | 32331932 |
| Histone deacetylase 1 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of HDAC1 (unknown origin) | 32331932 |
| Histone deacetylase 2 | IC50 | = | 4.5 | nM | 8.35 | Inhibition of HDAC2 (unknown origin) | 32331932 |
| Human immunodeficiency virus | EC50 | = | 111.0 | nM | 6.96 | Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... | 32331932 |
| Histone deacetylase 6 | IC50 | = | 137.0 | nM | 6.86 | Inhibition of HDAC6 (unknown origin) | 32331932 |
| Human immunodeficiency virus | EC50 | = | 151.0 | nM | 6.82 | Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... | 32331932 |
| Histone deacetylase 8 | IC50 | = | 16000.0 | nM | 4.8 | 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