Compound Detail
CHEMBL4878197
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CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(c(OC)cc4c2=O)-c2cnc1[nH]2)CC3
Basic Information
| ChEMBL ID | CHEMBL4878197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUOQPJWZUKPUSH-ZWXJPIIXSA-N |
5
Targets
6
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
643.9
MW (Da)
6.94
ALogP
7
HBA
2
HBD
109.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.96
EC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 7.96 | 7.94 | 11.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.66 | 6.66 | 218.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 25.75 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 96.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 13.0 | nM | Rattus norvegicus |
| F | 2.9 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.11 | nM | 9.96 | Inhibition of HDAC1 (unknown origin) | 34091041 |
| Histone deacetylase 3 | IC50 | = | 0.13 | nM | 9.89 | Inhibition of HDAC3 (unknown origin) | 34091041 |
| Histone deacetylase 2 | IC50 | = | 0.31 | nM | 9.51 | Inhibition of HDAC2 (unknown origin) | 34091041 |
| Human immunodeficiency virus | EC50 | = | 11.0 | nM | 7.96 | Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... | 34091041 |
| Human immunodeficiency virus | EC50 | = | 12.0 | nM | 7.92 | Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... | 34091041 |
| Histone deacetylase 6 | IC50 | = | 218.0 | nM | 6.66 | Inhibition of HDAC6 (unknown origin) | 34091041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34091041 | 10.1016/j.bmcl.2021.128168 | ADMET | 7 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Human immunodeficiency virus | 2 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Unchecked | 2 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 1 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 2 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 3 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 6 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine