Compound Detail
CHEMBL70624
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Basic Information
| ChEMBL ID | CHEMBL70624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCDGHEWSWOTSGZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
176.2
MW (Da)
0.21
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.43
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 5.43 | 5.43 | 3750.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | Ki | 4.0 | 4.0 | 98927.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR. | 10377228 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 3750.0 | nM | 5.43 | Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell... | 29178785 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 98927.0 | nM | 4.0 | Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell... | 29178785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377228 | 10.1021/jm980721x | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 29178785 | 10.1021/acs.jmedchem.7b01250 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 29178785 | 10.1021/acs.jmedchem.7b01250 | Unchecked | 1 |
| 29178785 | 10.1021/acs.jmedchem.7b01250 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine