Compound Detail
CHEMBL394109
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL394109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCXLOOLLUTVXFT-IMTBSYHQSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
288.6
MW (Da)
1.91
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.41
Ki 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.7 | 9.66 | 0.2 | 2 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 6.41 | 6.405 | 389.1 | 2 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | EC50 | 6.23 | 6.225 | 588.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]cytisine from neuronal nicotinic acetylcholine receptor in r... | 17929796 |
| Unchecked | Ki | = | 0.2399 | nM | 9.62 | Displacement of [3H]cytisine from neuronal nicotinic acetylcholine receptor in r... | 17929796 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 389.05 | nM | 6.41 | Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 c... | 17929796 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 400.0 | nM | 6.4 | Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 c... | 17929796 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 588.84 | nM | 6.23 | Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 c... | 17929796 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 600.0 | nM | 6.22 | Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 c... | 17929796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17929796 | 10.1021/jm070755h | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 17929796 | 10.1021/jm070755h | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 17929796 | 10.1021/jm070755h | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine