Compound Detail
CHEMBL3341967
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Basic Information
| ChEMBL ID | CHEMBL3341967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYMBELAAKZROPC-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
211.7
MW (Da)
1.53
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.44
EC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 7.96 | 7.09 | 11.0 | 2 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 6.4 | 6.4 | 399.0 | 1 |
| Acetylcholine receptor subunit alpha CHEMBL4808 | Ki | 6.03 | 6.03 | 944.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.36 | nM | 9.44 | Partial agonist activity at alpha4beta2 nAChR (unknown origin) | 24901260 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 11.0 | nM | 7.96 | Activation of alpha4beta2 nAChR high affinity site (unknown origin) expressed in... | 24901260 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 399.0 | nM | 6.4 | Partial agonist activity at alpha7 nAChR (unknown origin) | 24901260 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 604.0 | nM | 6.22 | Activation of alpha4beta2 nAChR low affinity site (unknown origin) expressed in ... | 24901260 |
| Acetylcholine receptor subunit alpha | Ki | = | 944.0 | nM | 6.03 | Partial agonist activity at alpha1 nAChR (unknown origin) | 24901260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24901260 | 10.1021/jm401937a | Neuronal acetylcholine receptor; alpha4/beta2 | 5 |
| 24901260 | 10.1021/jm401937a | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 24901260 | 10.1021/jm401937a | Acetylcholine receptor subunit alpha | 1 |
| 24901260 | 10.1021/jm401937a | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine