Compound Detail
CHEMBL5436520
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5436520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMHKAKYVYDLMSS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5500034 |
| Active Moiety | CHEMBL5500034 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
341.5
MW (Da)
4.19
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.95
IC50 1 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | IC50 | 4.12 | 4.12 | 75900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 113.0 | nM | 6.95 | Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) express... | 36526469 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 250.0 | nM | 6.6 | Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in hu... | 36526469 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 23000.0 | nM | 4.64 | Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) express... | 36526469 |
| Neuronal acetylcholine receptor; alpha9/alpha10 | IC50 | = | 75900.0 | nM | 4.12 | Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis ooc... | 36526469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36526469 | 10.1021/acs.jmedchem.2c01256 | Neuronal acetylcholine receptor subunit alpha-7 | 3 |
| 36526469 | 10.1021/acs.jmedchem.2c01256 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 36526469 | 10.1021/acs.jmedchem.2c01256 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 36526469 | 10.1021/acs.jmedchem.2c01256 | Neuronal acetylcholine receptor; alpha9/alpha10 | 1 |
Data from ChEMBL 36 via Core Engine