Compound Detail
CHEMBL443392
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]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL443392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWOGUUIOCYMBPV-VWIQTCEGSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
3.07
ALogP
7
HBA
3
HBD
138.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
EC50 2 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 6.9 | 6.565 | 125.0 | 2 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of HDAC1 (unknown origin) | 34091041 |
| Histone deacetylase 3 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of HDAC3 (unknown origin) | 34091041 |
| Histone deacetylase 2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of HDAC2 (unknown origin) | 34091041 |
| Human immunodeficiency virus | EC50 | = | 125.0 | nM | 6.9 | Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... | 34091041 |
| Histone deacetylase 8 | IC50 | = | 134.0 | nM | 6.87 | Inhibition of HDAC8 (unknown origin) | 34091041 |
| Human immunodeficiency virus | EC50 | = | 587.0 | nM | 6.23 | Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... | 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