Compound Detail
CHEMBL578211
COTININE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL578211 |
| Name | COTININE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | UIKROCXWUNQSPJ-VIFPVBQESA-N |
2
Targets
7
Activities
3
Assay Types
6
PK Parameters
20
Publications
3
Known Names
1
Indications
Molecular Properties
176.2
MW (Da)
1.37
ALogP
2
HBA
0
HBD
33.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Tobacco Use Disorder
Activity Summary
IC50 5 meas. best 4.9
EC50 1 meas. best 4.68
Ki 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.9 | 4.9 | 12589.2 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | EC50 | 4.68 | 4.68 | 21000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.8 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.89 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.89 | mL.min-1.kg-1 | Homo sapiens |
| MRT | 21.0 | hr | Homo sapiens |
| T1/2 | 17.0 | hr | Homo sapiens |
| T1/2 | 19.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 3000.0 | nM | 5.52 | Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat frontal cortex mem... | 33120080 |
| Plasmodium falciparum | IC50 | = | 12589.25 | nM | 4.9 | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... | 19734910 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 21000.0 | nM | 4.68 | Agonist activity at alpha4beta2 nAChR in rat frontal cortex membrane | 33120080 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33120080 | 10.1016/j.bmc.2020.115820 | Unchecked | 18 |
| 24581918 | 10.1016/j.bmcl.2014.02.008 | NON-PROTEIN TARGET | 12 |
| 20070106 | 10.1021/jm901371v | Homo sapiens | 8 |
| 18426954 | 10.1124/dmd.108.020479 | ADMET | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 33120080 | 10.1016/j.bmc.2020.115820 | 5-hydroxytryptamine receptor 2A | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 33120080 | 10.1016/j.bmc.2020.115820 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| - | 10.1584/jpestics.17.4_231 | Acetylcholinesterase | 1 |
| - | 10.1584/jpestics.17.4_231 | Nicotinic acetylcholine receptor alpha 5 subunit | 1 |
| - | 10.1584/jpestics.17.4_231 | Unchecked | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
| 17544548 | 10.1016/j.ejmech.2007.04.002 | ADMET | 1 |
| 19734910 | 10.1038/nchembio.215 | Plasmodium falciparum | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| 15658857 | 10.1021/jm049536b | ADMET | 1 |
Data from ChEMBL 36 via Core Engine