Compound Detail
CHEMBL4176696
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Basic Information
| ChEMBL ID | CHEMBL4176696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXLUFTCWMNFMML-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
348.7
MW (Da)
2.97
ALogP
6
HBA
2
HBD
89.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3797017 | IC50 | 6.3 | 6.3 | 504.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 504.0 | nM | 6.3 | Inhibition of Schistosoma mansoni His-tagged HDAC8 expressed in Escherichia coli... | 30347148 |
| Histone deacetylase 8 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human His-thioredoxin-tagged HDAC8 expressed in Escherichia coli B... | 30347148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30347148 | 10.1021/acs.jmedchem.8b01087 | Histone deacetylase 8 | 2 |
| 30347148 | 10.1021/acs.jmedchem.8b01087 | Histone deacetylase 1 | 1 |
| 30347148 | 10.1021/acs.jmedchem.8b01087 | Histone deacetylase 6 | 1 |
| 30347148 | 10.1021/acs.jmedchem.8b01087 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine