Compound Detail
CHEMBL105538
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Basic Information
| ChEMBL ID | CHEMBL105538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQHYHRSZTVBSDC-UHFFFAOYSA-L |
| Parent Compound | CHEMBL157611 |
| Active Moiety | CHEMBL157611 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
1
Known Names
Molecular Properties
398.6
MW (Da)
6.39
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 5.14 | 5.14 | 7250.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.02 | 5.01 | 9500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 7250.0 | nM | 5.14 | Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its a... | 12372503 |
| Unchecked | Ki | = | 9500.0 | nM | 5.02 | Binding affinity to blood-brain barrier choline transporter in rat brain assesse... | 18793853 |
| Unchecked | Ki | = | 10000.0 | nM | 5.0 | Binding affinity to blood-brain barrier choline transporter in rat brain assesse... | 20462759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372503 | 10.1016/s0960-894x(02)00687-x | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 12372503 | 10.1016/s0960-894x(02)00687-x | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 18793853 | 10.1016/j.bmcl.2008.08.099 | Unchecked | 1 |
| 19477134 | 10.1016/j.bmc.2009.05.010 | Unchecked | 1 |
| 20462759 | 10.1016/j.bmcl.2010.04.098 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine