Compound Detail
CHEMBL4871991
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Basic Information
| ChEMBL ID | CHEMBL4871991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLSIYEUXIKUUSS-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
3.63
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.35 | 6.015 | 45.1 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.35 | 6.015 | 45.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 45.1 | nM | 7.35 | Inhibition of full length recombinant human HDAC1 expressed in baculovirus infec... | 33830764 |
| Histone deacetylase 6 | IC50 | = | 45.1 | nM | 7.35 | HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency,... | - |
| Histone deacetylase 6 | IC50 | = | 21100.0 | nM | 4.68 | Inhibition of full length recombinant human HDAC6 expressed in baculovirus infec... | 33830764 |
| Histone deacetylase 1 | IC50 | = | 21100.0 | nM | 4.68 | HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency,... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33830764 | 10.1021/acs.jmedchem.0c02210 | Histone deacetylase 1 | 1 |
| 33830764 | 10.1021/acs.jmedchem.0c02210 | Histone deacetylase 6 | 1 |
| 33830764 | 10.1021/acs.jmedchem.0c02210 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine