Compound Detail
CHEMBL4777009
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Basic Information
| ChEMBL ID | CHEMBL4777009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHABILYKHPOUFD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
4.91
ALogP
6
HBA
3
HBD
119.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.3 | 5.3 | 4950.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.26 | 5.26 | 5450.0 | 1 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 5.1 | 5.1 | 7920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 4950.0 | nM | 5.3 | Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) ... | 32171161 |
| Histone deacetylase 1 | IC50 | = | 5450.0 | nM | 5.26 | Inhibition of recombinant human full-length C-terminal FLAG-His tagged HDAC1 (1 ... | 32171161 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 7920.0 | nM | 5.1 | Inhibition of human recombinant HDAC3/NCOR2 using RHKKAc-AMC as substrate measur... | 32171161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32171161 | 10.1016/j.ejmech.2020.112158 | Unchecked | 2 |
| 32171161 | 10.1016/j.ejmech.2020.112158 | KB | 1 |
| 32171161 | 10.1016/j.ejmech.2020.112158 | Histone deacetylase 1 | 1 |
| 32171161 | 10.1016/j.ejmech.2020.112158 | Histone deacetylase 2 | 1 |
| 32171161 | 10.1016/j.ejmech.2020.112158 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 32171161 | 10.1016/j.ejmech.2020.112158 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine