Compound Detail
CHEMBL4641810
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Basic Information
| ChEMBL ID | CHEMBL4641810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZIQKVIAFWXNFL-NDYRHZEOSA-N |
| Parent Compound | CHEMBL4650954 |
| Active Moiety | CHEMBL4650954 |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
224.7
MW (Da)
1.86
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.41
IC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 5.22 | 5.22 | 6014.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1767.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 5305.09 | nM | Rattus norvegicus |
| F | 35.0 | % | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 39.0 | nM | 7.41 | Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cel... | 32026697 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 6014.0 | nM | 5.22 | Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 ... | 32026697 |
| Cytochrome P450 2D6 | IC50 | = | 17100.0 | nM | 4.77 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 32026697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32026697 | 10.1021/acs.jmedchem.9b00790 | ADMET | 7 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Rattus norvegicus | 2 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Cytochrome P450 2D6 | 1 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine