Compound Detail
CHEMBL4448978
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Basic Information
| ChEMBL ID | CHEMBL4448978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBTXLOZXLJRPEK-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
194.2
MW (Da)
0.76
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.79 | 6.68 | 162.0 | 2 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 5.78 | 5.78 | 1671.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.72 | 5.72 | 1914.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 162.0 | nM | 6.79 | Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expresse... | 34795871 |
| Histone deacetylase 6 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expresse... | 31710483 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 1671.0 | nM | 5.78 | Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal G... | 31710483 |
| Histone deacetylase 1 | IC50 | = | 1914.0 | nM | 5.72 | Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 ins... | 34795871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Histone deacetylase 6 | 1 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Unchecked | 1 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 34795871 | 10.1021/acsmedchemlett.1c00425 | Histone deacetylase 1 | 1 |
| 34795871 | 10.1021/acsmedchemlett.1c00425 | Histone deacetylase 6 | 1 |
| 34795871 | 10.1021/acsmedchemlett.1c00425 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine