Compound Detail
CHEMBL2159122
ELUXADOLINE 💊 Approved Drug
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💊 Approved Drug
COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2159122 |
| Name | ELUXADOLINE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | QFNHIDANIVGXPE-FNZWTVRRSA-N |
| Therapeutic | ✓ Yes |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
8
Publications
5
Known Names
2
Indications
1
Mechanisms
Molecular Properties
569.7
MW (Da)
4.16
ALogP
6
HBA
4
HBD
164.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2015 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Mu opioid receptor agonist | AGONIST | Mu-type opioid receptor | ✓ | ✓ |
Indications
Diarrhea Irritable Bowel Syndrome
ATC Classification
A07DA06
eluxadoline
Level 1: ALIMENTARY TRACT AND METABOLISM
Level 2: ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS
Activity Summary
Ki 3 meas. best 9.05
EC50 2 meas. best 9.0
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.9 | nM | 9.05 | Binding affinity to rat mu opioid receptor | 22695132 |
| Mu-type opioid receptor | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgam... | 22695132 |
| Delta-type opioid receptor | Ki | = | 1.3 | nM | 8.89 | Binding affinity to rat delta opioid receptor | 22695132 |
| Kappa-type opioid receptor | Ki | = | 55.0 | nM | 7.26 | Binding affinity to guinea pig kappa opioid receptor | 22695132 |
| Unchecked | IC50 | = | 89.0 | nM | 7.05 | Antagonist activity at delta opioid receptor in hamster vas deferens tissue | 22695132 |
| Kappa-type opioid receptor | EC50 | = | 1600.0 | nM | 5.8 | Agonist activity at kappa opioid receptor guinea pig colon tissue | 22695132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22695132 | 10.1016/j.bmcl.2012.05.042 | Delta-type opioid receptor | 3 |
| 22695132 | 10.1016/j.bmcl.2012.05.042 | Mu-type opioid receptor | 2 |
| 22695132 | 10.1016/j.bmcl.2012.05.042 | Kappa-type opioid receptor | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 22695132 | 10.1016/j.bmcl.2012.05.042 | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine