Compound Detail
CHEMBL4782188
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
Basic Information
| ChEMBL ID | CHEMBL4782188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLHIZHDQYPUMEN-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
4.29
ALogP
6
HBA
3
HBD
116.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.33
EC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.56 | 7.56 | 27.6 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.04 | 7.04 | 91.4 | 1 |
| Class 1 histone deacetylase CHEMBL4523988 | EC50 | 6.24 | 5.99 | 570.0 | 2 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.13 | 5.13 | 7471.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 4.54 | 4.54 | 29180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 4.7 | nM | 8.33 | Inhibition of HDAC3 (unknown origin) | 32738976 |
| Histone deacetylase 1 | IC50 | = | 27.6 | nM | 7.56 | Inhibition of HDAC1 (unknown origin) | 32738976 |
| Histone deacetylase 2 | IC50 | = | 91.4 | nM | 7.04 | Inhibition of HDAC2 (unknown origin) | 32738976 |
| Class 1 histone deacetylase | EC50 | = | 570.0 | nM | 6.24 | Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... | 32738976 |
| Class 1 histone deacetylase | EC50 | = | 1804.0 | nM | 5.74 | Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... | 32738976 |
| Histone deacetylase 8 | IC50 | = | 7471.0 | nM | 5.13 | Inhibition of HDAC8 (unknown origin) | 32738976 |
| Histone deacetylase 6 | IC50 | = | 29180.0 | nM | 4.54 | Inhibition of HDAC6 (unknown origin) | 32738976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738976 | 10.1016/j.bmcl.2020.127367 | Class 1 histone deacetylase | 2 |
| 32738976 | 10.1016/j.bmcl.2020.127367 | Histone deacetylase 8 | 1 |
| 32738976 | 10.1016/j.bmcl.2020.127367 | Histone deacetylase 6 | 1 |
| 32738976 | 10.1016/j.bmcl.2020.127367 | Histone deacetylase 2 | 1 |
| 32738976 | 10.1016/j.bmcl.2020.127367 | Histone deacetylase 3 | 1 |
| 32738976 | 10.1016/j.bmcl.2020.127367 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine