Compound Detail
CHEMBL4861336
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Basic Information
| ChEMBL ID | CHEMBL4861336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDGSWCNMNJYQEI-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
5.56
ALogP
6
HBA
3
HBD
94.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.4 | 6.4 | 395.7 | 1 |
| Histone deacetylase 7 CHEMBL2716 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| Histone deacetylase 9 CHEMBL4145 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 5.42 | 5.42 | 3810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of HDAC in human HeLa nuclear extracts using Boc-Lys (acetyl)-AMC as ... | 33845233 |
| Histone deacetylase 6 | IC50 | = | 395.67 | nM | 6.4 | Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculov... | 33845233 |
| Histone deacetylase 7 | IC50 | = | 610.0 | nM | 6.21 | Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed ... | 33845233 |
| Histone deacetylase 9 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed... | 33845233 |
| Histone deacetylase 4 | IC50 | = | 3810.0 | nM | 5.42 | Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 t... | 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