Compound Detail
CHEMBL4211873
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Basic Information
| ChEMBL ID | CHEMBL4211873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKWCRUROUCJUAM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
352.5
MW (Da)
3.83
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 480.0 | nM | 6.32 | Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli u... | 28835796 |
| Histone deacetylase 1 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 exp... | 28835796 |
| Histone deacetylase 2 | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of recombinant human full-length C-terminal His-tagged HDAC2 expresse... | 28835796 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to ... | 28835796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28835796 | 10.1021/acsmedchemlett.7b00126 | Histone deacetylase 1 | 1 |
| 28835796 | 10.1021/acsmedchemlett.7b00126 | Histone deacetylase 2 | 1 |
| 28835796 | 10.1021/acsmedchemlett.7b00126 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 28835796 | 10.1021/acsmedchemlett.7b00126 | Histone deacetylase 8 | 1 |
| 28835796 | 10.1021/acsmedchemlett.7b00126 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine