Compound Detail
CHEMBL54954
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Basic Information
| ChEMBL ID | CHEMBL54954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTBIXTAVUQIVJA-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1179027 |
| Active Moiety | CHEMBL1179027 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
298.5
MW (Da)
3.92
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Ki 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 10.0 | nM | 8.0 | Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using... | 15050617 |
| Unchecked | Ki | = | 24000.0 | nM | 4.62 | 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 |
| 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