Compound Detail
CHEMBL4799871
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Basic Information
| ChEMBL ID | CHEMBL4799871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZOYPJGGAMPDBF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
3.98
ALogP
4
HBA
3
HBD
74.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.45 | 5.45 | 3550.0 | 1 |
| Histone deacetylase 5 CHEMBL2563 | IC50 | 4.76 | 4.76 | 17540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1970.0 | nM | 5.71 | Inhibition of recombinant human C-terminal 6His-tagged AChE (Glu32 to Leu614 res... | 32151835 |
| Histone deacetylase 6 | IC50 | = | 3550.0 | nM | 5.45 | Inhibition of recombinant human full-length N-terminal GST-tagged HDAC6 expresse... | 32151835 |
| Histone deacetylase 5 | IC50 | = | 17540.0 | nM | 4.76 | Inhibition of recombinant human C-terminal His-tagged HDAC5 (656 to 1122 residue... | 32151835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32151835 | 10.1016/j.ejmech.2020.112193 | Amyloid-beta precursor protein | 2 |
| 32151835 | 10.1016/j.ejmech.2020.112193 | Class 1 histone deacetylase | 1 |
| 32151835 | 10.1016/j.ejmech.2020.112193 | Histone deacetylase 7 | 1 |
| 32151835 | 10.1016/j.ejmech.2020.112193 | Histone deacetylase 4 | 1 |
| 32151835 | 10.1016/j.ejmech.2020.112193 | Histone deacetylase 5 | 1 |
| 32151835 | 10.1016/j.ejmech.2020.112193 | Histone deacetylase 9 | 1 |
| 32151835 | 10.1016/j.ejmech.2020.112193 | Histone deacetylase 6 | 1 |
| 32151835 | 10.1016/j.ejmech.2020.112193 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine