Compound Detail
CHEMBL4779424
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Basic Information
| ChEMBL ID | CHEMBL4779424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZHZSKGOOLOJFA-ZZXKWVIFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
176.3
MW (Da)
2.05
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.13
Ki 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | EC50 | 6.13 | 6.13 | 732.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 26.0 | nM | 7.58 | Inhbition of [3H] nicotine binding to rat brain alpha4beta2 nAChR | 33120080 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 732.0 | nM | 6.13 | Agonist activity at alpha4beta2 nAChR in rat thalamic synaptosomes assessed as i... | 33120080 |
| Unchecked | EC50 | = | 1200.0 | nM | 5.92 | Agonist activity at nAChR in rat striatal synaptosomes assessed as [3H]dopamine ... | 33120080 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33120080 | 10.1016/j.bmc.2020.115820 | Unchecked | 11 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Neuronal acetylcholine receptor; alpha4/beta2 | 4 |
| 33120080 | 10.1016/j.bmc.2020.115820 | ADMET | 4 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Rattus norvegicus | 3 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Cholecystokinin receptor type A | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Gastrin/cholecystokinin type B receptor | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Endothelin-1 receptor | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Endothelin receptor type B | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Muscarinic acetylcholine receptor M1 | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Muscarinic acetylcholine receptor M2 | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Muscarinic acetylcholine receptor M3 | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Histamine H3 receptor | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | B2 bradykinin receptor | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Neuropeptide Y receptor type 2 | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Thromboxane A2 receptor | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | D(3) dopamine receptor | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Glutamate [NMDA] receptor | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | 5-hydroxytryptamine receptor 1A | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | 5-hydroxytryptamine receptor 2A | 1 |
| 33120080 | 10.1016/j.bmc.2020.115820 | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine