Compound Detail
CHEMBL85998
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Basic Information
| ChEMBL ID | CHEMBL85998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPRIYJCKZGHGSZ-LBPRGKRZSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
2.12
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.0
Ki 1 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 9.49 | 9.49 | 0.3 | 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 | = | 0.32 | nM | 9.49 | Binding affinity towards nAChR (alpha4-beta2) by the displacement of [3H](-)-cyt... | 9871663 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 1000.0 | nM | 6.0 | Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells | 9871663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871663 | 10.1016/s0960-894x(98)00019-5 | Neuronal acetylcholine receptor; alpha4/beta2 | 4 |
| 9871663 | 10.1016/s0960-894x(98)00019-5 | Nicotinic acetylcholine receptor alpha3/betaX | 1 |
Data from ChEMBL 36 via Core Engine