Compound Detail
CHEMBL4782657
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C[N+]1(Cc2cccc(/N=N/c3cccc(C[N+]4(C)CCCCC4)c3)c2)CCCCC1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL4782657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXYMWXDLKZWBTN-JZYARHMISA-L |
| Parent Compound | CHEMBL4803441 |
| Active Moiety | CHEMBL4803441 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
406.6
MW (Da)
6.36
ALogP
2
HBA
0
HBD
24.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.46 | 6.9 | 35.0 | 2 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 6.04 | 6.04 | 910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 35.0 | nM | 7.46 | Displacement of [125I] alpha bungarotoxin from human muscle type nAChR expressed... | 32447198 |
| Unchecked | Ki | = | 460.0 | nM | 6.34 | Antagonist activity at rat alpha1beta1gamma1delta1 nAChR expressed in Xenopus la... | 32447198 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 910.0 | nM | 6.04 | Displacement of [125I] alpha bungarotoxin from human neuronal alpha7 nAChR expre... | 32447198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32447198 | 10.1016/j.ejmech.2020.112403 | Unchecked | 9 |
| 32447198 | 10.1016/j.ejmech.2020.112403 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 32447198 | 10.1016/j.ejmech.2020.112403 | No relevant target | 1 |
| 32447198 | 10.1016/j.ejmech.2020.112403 | ADMET | 1 |
| 32447198 | 10.1016/j.ejmech.2020.112403 | RAW264.7 | 1 |
| 32447198 | 10.1016/j.ejmech.2020.112403 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine