Compound Detail
CHEMBL5569159
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Basic Information
| ChEMBL ID | CHEMBL5569159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGUNVBYQGKIOBV-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
16
PK Parameters
7
Publications
0
Known Names
Molecular Properties
411.3
MW (Da)
5.48
ALogP
5
HBA
3
HBD
80.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | EC50 | 5.89 | 5.05 | 1300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1278.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1282.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4971.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5107.0 | ng.hr.mL-1 | Mus musculus |
| CL | 13.27 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2.02 | ug.mL-1 | Mus musculus |
| Cmax | 1.998 | ug.mL-1 | Mus musculus |
| F | 39.0 | % | Mus musculus |
| MRT | 0.7 | hr | Mus musculus |
| MRT | 2.0 | hr | Mus musculus |
| T1/2 | 0.1733 | hr | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
| Tmax | 0.1 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Vd | 1.3 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 1300.0 | nM | 5.89 | Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis... | 38393821 |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 61190.0 | nM | 4.21 | Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis... | 38393821 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38393821 | 10.1021/acs.jmedchem.3c02323 | ADMET | 16 |
| 38393821 | 10.1021/acs.jmedchem.3c02323 | Neuronal acetylcholine receptor subunit alpha-7 | 10 |
| 38393821 | 10.1021/acs.jmedchem.3c02323 | Mus musculus | 4 |
| 38393821 | 10.1021/acs.jmedchem.3c02323 | Sodium channel protein type 5 subunit alpha | 1 |
| 38393821 | 10.1021/acs.jmedchem.3c02323 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 38393821 | 10.1021/acs.jmedchem.3c02323 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 38393821 | 10.1021/acs.jmedchem.3c02323 | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine