Compound Detail
CHEMBL2105755
NALDEMEDINE 💊 Approved Drug
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💊 Approved Drug
CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1
Basic Information
| ChEMBL ID | CHEMBL2105755 |
| Name | NALDEMEDINE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | AXQACEQYCPKDMV-RZAWKFBISA-N |
| Therapeutic | ✓ Yes |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
7
Publications
3
Known Names
2
Indications
1
Mechanisms
Molecular Properties
570.6
MW (Da)
3.48
ALogP
9
HBA
4
HBD
141.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2017 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Mu opioid receptor antagonist | ANTAGONIST | Mu-type opioid receptor | ✓ | ✓ |
Indications
Constipation Pancreatitis
ATC Classification
A06AH05
naldemedine
Level 1: ALIMENTARY TRACT AND METABOLISM
Level 2: DRUGS FOR CONSTIPATION
Activity Summary
Ki 2 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.96 | 8.96 | 1.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2.278 | nM | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| Ke | 0.05 | nM | Homo sapiens |
| Ke | 0.37 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.91 | nM | 9.04 | Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expresse... | 30446313 |
| Mu-type opioid receptor | Ki | = | 1.1 | nM | 8.96 | Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed i... | 30446313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30446313 | 10.1016/j.bmcl.2018.11.007 | ADMET | 6 |
| 30446313 | 10.1016/j.bmcl.2018.11.007 | Rattus norvegicus | 4 |
| 30446313 | 10.1016/j.bmcl.2018.11.007 | Mu-type opioid receptor | 2 |
| 30446313 | 10.1016/j.bmcl.2018.11.007 | Delta-type opioid receptor | 2 |
| 30446313 | 10.1016/j.bmcl.2018.11.007 | No relevant target | 1 |
| 30446313 | 10.1016/j.bmcl.2018.11.007 | Mustela putorius furo | 1 |
| 30446313 | 10.1016/j.bmcl.2018.11.007 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine