Compound Detail
CHEMBL1201770
METHYLNALTREXONE BROMIDE 💊 Approved Drug
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💊 Approved Drug
C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]
Basic Information
| ChEMBL ID | CHEMBL1201770 |
| Name | METHYLNALTREXONE BROMIDE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | IFGIYSGOEZJNBE-KNLJMPJLSA-N |
| Therapeutic | ✓ Yes |
| Parent Compound | CHEMBL1186579 |
| Active Moiety | CHEMBL1186579 |
3
Targets
5
Activities
1
Assay Types
10
PK Parameters
10
Publications
12
Known Names
4
Indications
1
Mechanisms
Molecular Properties
356.4
MW (Da)
1.67
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2008 |
| Availability | Prescription |
| Chirality | Racemic |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Mu opioid receptor antagonist | ANTAGONIST | Mu-type opioid receptor | ✓ | ✓ |
Indications
Constipation Opioid-Related Disorders Ileus Pancreatic Neoplasms
ATC Classification
A06AH01
methylnaltrexone bromide
Level 1: ALIMENTARY TRACT AND METABOLISM
Level 2: DRUGS FOR CONSTIPATION
Activity Summary
Ki 5 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.26 | 8.18 | 5.5 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.7 | 7.7 | 19.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.3 | 5.88 | 501.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 490.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1599.15 | nM | Rattus norvegicus |
| F | 1.0 | % | Homo sapiens |
| F | 2.6 | % | Rattus norvegicus |
| Ke | 56.0 | nM | Homo sapiens |
| Ke | 1080.0 | nM | Homo sapiens |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Homo sapiens |
| T1/2 | 1.5 | hr | Canis lupus familiaris |
| T1/2 | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 5.48 | nM | 8.26 | Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed i... | 30446313 |
| Mu-type opioid receptor | Ki | = | 7.943 | nM | 8.1 | Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in ... | 31857840 |
| Kappa-type opioid receptor | Ki | = | 19.95 | nM | 7.7 | Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-... | 31857840 |
| Delta-type opioid receptor | Ki | = | 501.19 | nM | 6.3 | Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed ... | 31857840 |
| Delta-type opioid receptor | Ki | = | 3460.0 | nM | 5.46 | Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expresse... | 30446313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31857840 | 10.1021/acsmedchemlett.9b00406 | ADMET | 9 |
| 26948801 | 10.1016/j.drudis.2016.02.015 | Homo sapiens | 2 |
| 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 | Rattus norvegicus | 2 |
| 31857840 | 10.1021/acsmedchemlett.9b00406 | Mus musculus | 2 |
| 31857840 | 10.1021/acsmedchemlett.9b00406 | Mu-type opioid receptor | 2 |
| 30446313 | 10.1016/j.bmcl.2018.11.007 | Mustela putorius furo | 1 |
| 31857840 | 10.1021/acsmedchemlett.9b00406 | Kappa-type opioid receptor | 1 |
| 31857840 | 10.1021/acsmedchemlett.9b00406 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine