Compound Detail
CHEMBL4872486
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Basic Information
| ChEMBL ID | CHEMBL4872486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDUPOZXXJNAMJQ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
5.20
ALogP
5
HBA
1
HBD
60.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Ki 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.4 | 6.4 | 401.3 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.82 | 5.82 | 1529.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 9.0 | nM | 8.05 | Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane in... | 34530376 |
| Cholinesterase | IC50 | = | 401.3 | nM | 6.4 | Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme... | 34530376 |
| Cholinesterase | IC50 | = | 1529.0 | nM | 5.82 | Inhibition of BuChE in human plasma using BTC as substrate preincubated with enz... | 34530376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34530376 | 10.1016/j.ejmech.2021.113792 | Cholinesterase | 4 |
| 34530376 | 10.1016/j.ejmech.2021.113792 | 5-hydroxytryptamine receptor 6 | 2 |
| 34530376 | 10.1016/j.ejmech.2021.113792 | Acetylcholinesterase | 1 |
| 34530376 | 10.1016/j.ejmech.2021.113792 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine