Compound Detail
CHEMBL412663
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Basic Information
| ChEMBL ID | CHEMBL412663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPSNEAHFGOEKBI-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
181.2
MW (Da)
0.95
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.05
IC50 2 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 5.05 | 5.05 | 8900.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.05 | 5.05 | 8912.5 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 4.6 | 4.6 | 25000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8912.51 | nM | 5.05 | Inhibition of human ERG | 21185626 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 8900.0 | nM | 5.05 | Inhibition of binding of [3H]nicotine to Nicotinic acetylcholine receptor alpha4... | 9622546 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 8900.0 | nM | 5.05 | The compound was evaluated for percentage inhibition of binding of [3H]- nicotin... | 9622546 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 25000.0 | nM | 4.6 | Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine... | 9622546 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 25000.0 | nM | 4.6 | The compound was evaluated for inhibition of binding of [3H]quinuclidinyl benzil... | 9622546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622546 | 10.1021/jm9705115 | Muscarinic acetylcholine receptor M1 | 4 |
| 9622546 | 10.1021/jm9705115 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 9622546 | 10.1021/jm9705115 | Muscarinic acetylcholine receptor M3 | 2 |
| 21185626 | 10.1016/j.ejmech.2010.11.042 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 14695827 | 10.1021/jm030351z | Monoclonal antibody (mAb) 2E2 | 1 |
Data from ChEMBL 36 via Core Engine