Compound Detail
CHEMBL4859992
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Basic Information
| ChEMBL ID | CHEMBL4859992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPGFFUPJVVYKGI-FMIVXFBMSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
4.11
ALogP
5
HBA
3
HBD
95.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 5.49 | 5.49 | 3260.0 | 1 |
| Histone deacetylase 7 CHEMBL2716 | IC50 | 5.24 | 5.24 | 5740.0 | 1 |
| Histone deacetylase 9 CHEMBL4145 | IC50 | 5.08 | 5.08 | 8270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of HDAC in human HeLa nuclear extracts using Boc-Lys (acetyl)-AMC as ... | 33845233 |
| Histone deacetylase 6 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculov... | 33845233 |
| Histone deacetylase 4 | IC50 | = | 3260.0 | nM | 5.49 | Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 t... | 33845233 |
| Histone deacetylase 7 | IC50 | = | 5740.0 | nM | 5.24 | Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed ... | 33845233 |
| Histone deacetylase 9 | IC50 | = | 8270.0 | nM | 5.08 | Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed... | 33845233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33845233 | 10.1016/j.ejmech.2021.113419 | Histone deacetylase | 1 |
| 33845233 | 10.1016/j.ejmech.2021.113419 | Histone deacetylase 4 | 1 |
| 33845233 | 10.1016/j.ejmech.2021.113419 | Histone deacetylase 7 | 1 |
| 33845233 | 10.1016/j.ejmech.2021.113419 | Histone deacetylase 9 | 1 |
| 33845233 | 10.1016/j.ejmech.2021.113419 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine