Compound Detail
CHEMBL4863325
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CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCn2c(=O)ccc4cc(ccc42)-c2cnc1o2)CC3
Basic Information
| ChEMBL ID | CHEMBL4863325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONEHGRSVCWEICS-IZLXSDGUSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
6.03
ALogP
7
HBA
1
HBD
97.4
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
EC50 2 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.07 | 6.07 | 858.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 5.33 | 5.31 | 4734.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of HDAC1 (unknown origin) | 34091041 |
| Histone deacetylase 3 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of HDAC3 (unknown origin) | 34091041 |
| Histone deacetylase 2 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of HDAC2 (unknown origin) | 34091041 |
| Histone deacetylase 6 | IC50 | = | 858.0 | nM | 6.07 | Inhibition of HDAC6 (unknown origin) | 34091041 |
| Human immunodeficiency virus | EC50 | = | 4734.0 | nM | 5.33 | Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... | 34091041 |
| Human immunodeficiency virus | EC50 | = | 5147.0 | nM | 5.29 | Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... | 34091041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34091041 | 10.1016/j.bmcl.2021.128168 | Human immunodeficiency virus | 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