Compound Detail
CHEMBL3603933
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Basic Information
| ChEMBL ID | CHEMBL3603933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRDFPEYWEQFXGS-VIFPVBQESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
208.3
MW (Da)
1.26
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.43
EC50 1 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 6.63 | 6.63 | 235.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 6.49 | 6.49 | 321.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 4.14 | 4.14 | 73000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 3.7 | nM | 8.43 | Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes b... | 26225816 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 235.0 | nM | 6.63 | Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293... | 26225816 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 321.0 | nM | 6.49 | Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus ... | 26225816 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 73000.0 | nM | 4.14 | Agonist activity at human alpha4beta2 nAChR expressed in rat GH4C1 cells assesse... | 26225816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26225816 | 10.1021/acs.jmedchem.5b00904 | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 26225816 | 10.1021/acs.jmedchem.5b00904 | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 26225816 | 10.1021/acs.jmedchem.5b00904 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine