Compound Detail
CHEMBL4554047
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 | CHEMBL4554047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDWGKXWHTRSAQZ-SFHVURJKSA-N |
2
Targets
2
Activities
2
Assay Types
11
PK Parameters
4
Publications
0
Known Names
Molecular Properties
351.3
MW (Da)
4.38
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.69
Ki 1 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholine-binding protein CHEMBL6084 | Ki | 9.07 | 9.07 | 0.9 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | EC50 | 4.69 | 4.69 | 20417.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 245.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 667.43 | ng.hr.mL-1 | Mus musculus |
| CL | 128.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1000.0 | nM | Mus musculus |
| Cmax | 1100.0 | nM | Mus musculus |
| F | 51.2 | % | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Vd | 13.3 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholine-binding protein | Ki | = | 0.86 | nM | 9.07 | Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding pro... | 30317024 |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 20417.38 | nM | 4.69 | Partial agonist activity at human alpha7 nAChR at -60 mV holding potential incub... | 30317024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30317024 | 10.1016/j.ejmech.2018.09.073 | ADMET | 13 |
| 30317024 | 10.1016/j.ejmech.2018.09.073 | Neuronal acetylcholine receptor subunit alpha-7 | 3 |
| 30317024 | 10.1016/j.ejmech.2018.09.073 | Acetylcholine-binding protein | 1 |
| 30317024 | 10.1016/j.ejmech.2018.09.073 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine