Compound Detail
CHEMBL320963
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Basic Information
| ChEMBL ID | CHEMBL320963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATJCEXDPRCAAOP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
2.72
ALogP
4
HBA
0
HBD
34.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.06
EC50 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL3365 | Ki | 8.06 | 8.06 | 8.8 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | EC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 8.8 | nM | 8.06 | In vitro Binding affinity towards alpha-7 nAChR was determined | 11212100 |
| Serotonin 3 (5-HT3) receptor | Ki | = | 10.0 | nM | 8.0 | In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined | 11212100 |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 4800.0 | nM | 5.32 | Effective concentration that causes inhibition of alpha-7 nAChR, was determined.... | 11212100 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 14000.0 | nM | 4.85 | In vitro Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 ... | 11212100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11212100 | 10.1016/s0960-894x(00)00670-3 | Neuronal acetylcholine receptor subunit alpha-7 | 3 |
| 11212100 | 10.1016/s0960-894x(00)00670-3 | Serotonin 3 (5-HT3) receptor | 1 |
| 11212100 | 10.1016/s0960-894x(00)00670-3 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 11212100 | 10.1016/s0960-894x(00)00670-3 | Neuronal acetylcholine receptor subunit alpha-3 | 1 |
| 11212100 | 10.1016/s0960-894x(00)00670-3 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 1 |
Data from ChEMBL 36 via Core Engine