Compound Detail
CHEMBL197774
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Basic Information
| ChEMBL ID | CHEMBL197774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNUHFKHIYWNVCQ-VQHVLOKHSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
322.3
MW (Da)
2.00
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
EC50 1 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | EC50 | 6.83 | 6.83 | 148.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 6.45 | 6.45 | 358.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.24 | 6.24 | 572.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.15 | 6.15 | 709.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | EC50 | = | 148.0 | nM | 6.83 | Effective concentration for inhibition of histone deacetylase | 16137884 |
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | Inhibition of HDAC | 18247554 |
| Histone deacetylase 4 | IC50 | = | 358.0 | nM | 6.45 | Inhibitory concentration against histone deacetylase 4 | 16137884 |
| Histone deacetylase 1 | IC50 | = | 572.0 | nM | 6.24 | Inhibitory concentration against histone deacetylase 1 | 16137884 |
| Histone deacetylase 6 | IC50 | = | 709.0 | nM | 6.15 | Inhibitory concentration against histone deacetylase 6 | 16137884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16137884 | 10.1016/j.bmcl.2005.07.048 | Histone deacetylase | 1 |
| 16137884 | 10.1016/j.bmcl.2005.07.048 | Histone deacetylase 1 | 1 |
| 16137884 | 10.1016/j.bmcl.2005.07.048 | Histone deacetylase 4 | 1 |
| 16137884 | 10.1016/j.bmcl.2005.07.048 | Histone deacetylase 6 | 1 |
| 18247554 | 10.1021/jm7011408 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine