Compound Detail
CHEMBL3341963
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Basic Information
| ChEMBL ID | CHEMBL3341963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYYLXDHQNJJYHK-RYUDHWBXSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
267.3
MW (Da)
1.62
ALogP
4
HBA
1
HBD
46.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.04
EC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.04 | 7.3067 | 0.9 | 3 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 7.92 | 7.715 | 12.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.91 | nM | 9.04 | Binding affinity to alpha4beta2* nAChR (unknown origin) | 24901260 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 12.0 | nM | 7.92 | Activation of alpha4beta2* nAChR high affinity site (unknown origin) expressed i... | 24901260 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 31.0 | nM | 7.51 | Activation of alpha4beta2* nAChR low affinity site (unknown origin) expressed in... | 24901260 |
| Unchecked | Ki | = | 119.0 | nM | 6.92 | Binding affinity to alpha3beta4* nAChR (unknown origin) | 24901260 |
| Unchecked | Ki | = | 1100.0 | nM | 5.96 | Binding affinity to alpha7* nAChR (unknown origin) | 24901260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24901260 | 10.1021/jm401937a | Neuronal acetylcholine receptor; alpha4/beta2 | 4 |
| 24901260 | 10.1021/jm401937a | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine