Compound Detail
CHEMBL53780
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Basic Information
| ChEMBL ID | CHEMBL53780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRAGZQUSZIWWNO-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1198832 |
| Active Moiety | CHEMBL1198832 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
312.5
MW (Da)
4.31
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.52
IC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 4.1 | 4.1 | 79900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 1520.0 | nM | 5.82 | Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using... | 15050617 |
| Unchecked | Ki | = | 30000.0 | nM | 4.52 | Binding affinity to blood-brain barrier choline transporter in rat brain assesse... | 20462759 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 79900.0 | nM | 4.1 | Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated... | 12372503 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 80000.0 | nM | 4.1 | Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-be... | 15050617 |
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 |
| 15050617 | 10.1016/j.bmcl.2003.10.073 | Rattus norvegicus | 1 |
| 15050617 | 10.1016/j.bmcl.2003.10.073 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 15050617 | 10.1016/j.bmcl.2003.10.073 | Neuronal acetylcholine receptor subunit alpha-7 | 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