Compound Detail
CHEMBL496851
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CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL496851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSZAAIMFYZCLFR-FAESNJTISA-N |
| Parent Compound | CHEMBL1187288 |
| Active Moiety | CHEMBL1187288 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
2.62
ALogP
4
HBA
1
HBD
48.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.5
Ki 1 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 0.24 | nM | 9.62 | Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat ... | 19552432 |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 320.0 | nM | 6.5 | Agonist activity at human recombinant alpha7 nicotinic acetylcholine receptor ex... | 19552432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19552432 | 10.1021/jm900249k | Neuronal acetylcholine receptor subunit alpha-7 | 3 |
| 19552432 | 10.1021/jm900249k | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 19552432 | 10.1021/jm900249k | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine