Compound Detail
CHEMBL5407945
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Basic Information
| ChEMBL ID | CHEMBL5407945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNMVLBRYQCZEKP-USRGLUTNSA-N |
| Parent Compound | CHEMBL5499242 |
| Active Moiety | CHEMBL5499242 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
340.5
MW (Da)
4.82
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 6.47 | 6.47 | 342.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 6.06 | 6.06 | 873.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 5.01 | 5.01 | 9820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 342.0 | nM | 6.47 | Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in hu... | 36526469 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 873.0 | nM | 6.06 | Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) express... | 36526469 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 9820.0 | nM | 5.01 | Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) express... | 36526469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36526469 | 10.1021/acs.jmedchem.2c01256 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 36526469 | 10.1021/acs.jmedchem.2c01256 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 36526469 | 10.1021/acs.jmedchem.2c01256 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine