Compound Detail
CHEMBL3104079
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Basic Information
| ChEMBL ID | CHEMBL3104079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJRUSJLXOJFEAS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
248.2
MW (Da)
1.60
ALogP
6
HBA
0
HBD
80.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha4/beta2/alpha5 CHEMBL3038461 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5213.25 | ng.hr.mL-1 | Mus musculus |
| CL | 46.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4100.0 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 0.9 | hr | Mus musculus |
| Vd | 2.7 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha4/beta2/alpha5 | EC50 | = | 2000.0 | nM | 5.7 | Positive allosteric modulation of human alpha4beta2alpha5 nACHR expressed in HEK... | 24365158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Mus musculus | 6 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Nicotinic acetylcholine receptor alpha4/beta2/alpha5 | 4 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Nicotinic acetylcholine receptor alpha3/beta2/alpha5 | 1 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Nicotinic acetylcholine receptor alpha3/beta4/alpha5 | 1 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Plasma | 1 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Brain | 1 |
Data from ChEMBL 36 via Core Engine