Compound Detail
CHEMBL4642118
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Basic Information
| ChEMBL ID | CHEMBL4642118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZIQKVIAFWXNFL-ANYFZDTESA-N |
| Parent Compound | CHEMBL4650579 |
| Active Moiety | CHEMBL4650579 |
2
Targets
5
Activities
3
Assay Types
13
PK Parameters
18
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
EC50 2 meas.
IC50 2 meas. best 5.14
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 5.14 | 5.14 | 7310.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.42 | 4.42 | 38100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3507.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4349.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 10.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 8482.8 | nM | Rattus norvegicus |
| F | 66.0 | % | Rattus norvegicus |
| F | 83.0 | % | Canis lupus familiaris |
| Fu | 0.31 | - | Rattus norvegicus |
| Fu | 0.31 | - | Canis lupus familiaris |
| Fu | 0.21 | - | Homo sapiens |
| T1/2 | 3.34 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Canis lupus familiaris |
| Tmax | 0.3 | hr | Canis lupus familiaris |
| Vd | 1.3 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cel... | 32026697 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 7310.0 | nM | 5.14 | Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in HEK293 ce... | 32026697 |
| Cytochrome P450 2D6 | IC50 | = | 38100.0 | nM | 4.42 | 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 | 31 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Neuronal acetylcholine receptor; alpha4/beta2 | 6 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Rattus norvegicus | 5 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Solute carrier organic anion transporter family member 1B3 | 2 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Solute carrier organic anion transporter family member 1B1 | 2 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Cytochrome P450 3A4 | 2 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Solute carrier family 22 member 2 | 2 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Solute carrier family 22 member 1 | 2 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Organic anion transporter 3 | 2 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Solute carrier family 22 member 6 | 2 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Bone marrow cell | 1 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Cytochrome P450 2B6 | 1 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Cytochrome P450 1A2 | 1 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Lymphocyte | 1 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Caco-2 | 1 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Cytochrome P450 2D6 | 1 |
| 32026697 | 10.1021/acs.jmedchem.9b00790 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
Data from ChEMBL 36 via Core Engine