Compound Detail
CHEMBL5612956
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Basic Information
| ChEMBL ID | CHEMBL5612956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBWLJMSQVBCNCC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
3.78
ALogP
7
HBA
2
HBD
92.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.95
Ki 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.95 | 6.95 | 112.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.37 | 5.37 | 4307.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 112.0 | nM | 6.95 | Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1... | 39256214 |
| Cholinesterase | IC50 | = | 1180.0 | nM | 5.93 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 39256214 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 4307.0 | nM | 5.37 | Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell me... | 39256214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histone deacetylase 6 | 2 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histone deacetylase 1 | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Amine oxidase [flavin-containing] B | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Acetylcholinesterase | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Cholinesterase | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histamine H3 receptor | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | 5-hydroxytryptamine receptor 6 | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine