Compound Detail
CHEMBL62765
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Basic Information
| ChEMBL ID | CHEMBL62765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWYJMZSLCXNXPU-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
186.3
MW (Da)
1.99
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.17
EC50 1 meas. best 6.0
Ki 1 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 9.59 | 9.59 | 0.3 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.257 | nM | 9.59 | In vitro binding affinity towards (alpha-4)2(beta-2)3 neuronal nicotinic acetylc... | 12747776 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 6.7 | nM | 8.17 | In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 in r... | 10841800 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 6.761 | nM | 8.17 | Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 ce... | 19301898 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 1000.0 | nM | 6.0 | Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed a... | 19301898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19301898 | 10.1021/jm801060h | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 10841800 | 10.1021/jm990973d | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 12747776 | 10.1021/jm020859m | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine