Compound Detail
CHEMBL129801
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Basic Information
| ChEMBL ID | CHEMBL129801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USXYDBGSWSSTGE-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
224.7
MW (Da)
1.07
ALogP
4
HBA
1
HBD
41.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.39
EC50 2 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
| IMR-32 CHEMBL614585 | EC50 | 4.91 | 4.91 | 12200.0 | 1 |
| K177 cell line CHEMBL614687 | EC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 4.1 | nM | 8.39 | Inhibition of [3H]cytisine binding to rat cerebral cortical membrane neuronal Ni... | 12190322 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 4.1 | nM | 8.39 | Agonist activity at alpha4beta2 nAChR (unknown origin) | 29751234 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 4100.0 | nM | 5.39 | Cholinergic interactions was measured as displaced [3H]cystine from Nicotinic ac... | 9513595 |
| IMR-32 | EC50 | = | 12200.0 | nM | 4.91 | Cholinergic interactions was measured with FLIPR device on IMR-32 cells of human... | 9513595 |
| K177 cell line | EC50 | = | 24000.0 | nM | 4.62 | Cholinergic interactions was measured with FLIPR device on K177l cells and given... | 9513595 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9513595 | 10.1021/jm970427p | Mus musculus | 20 |
| 9513595 | 10.1021/jm970427p | IMR-32 | 2 |
| 9513595 | 10.1021/jm970427p | K177 cell line | 2 |
| 9513595 | 10.1021/jm970427p | TE-671 | 2 |
| 12190322 | 10.1021/jm0208830 | Unchecked | 1 |
| 9513595 | 10.1021/jm970427p | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 29751234 | 10.1016/j.ejmech.2018.04.026 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine