Compound Detail
CHEMBL5081121
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 | CHEMBL5081121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFAXOUKCNXSBLM-DHZHZOJOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
4.07
ALogP
7
HBA
2
HBD
95.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 630.0 | nM | 6.2 | Inhibition of HDAC in human HeLa nuclear extracts using fluorometric substrate i... | 35043615 |
| Histone deacetylase 3 | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect... | 35043615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35043615 | 10.1021/acs.jmedchem.1c01863 | Histone deacetylase | 2 |
| 35043615 | 10.1021/acs.jmedchem.1c01863 | Histone deacetylase 3 | 1 |
| 35043615 | 10.1021/acs.jmedchem.1c01863 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine