Compound Detail
CHEMBL4471584
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Basic Information
| ChEMBL ID | CHEMBL4471584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMCQJJAWMFBPOX-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
354.5
MW (Da)
4.08
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Ki 3 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 9.15 | 8.8067 | 0.7 | 3 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.43 | 8.1067 | 3.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.7079 | nM | 9.15 | Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in ... | 31531209 |
| Mu-type opioid receptor | IC50 | = | 0.71 | nM | 9.15 | Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in ... | 31531209 |
| Mu-type opioid receptor | Ki | = | 3.7 | nM | 8.43 | Binding affinity to mu opioid receptor (unknown origin) expressed in HEK cells a... | 29400967 |
| Mu-type opioid receptor | Ki | = | 7.3 | nM | 8.14 | Binding affinity to mu opioid receptor (unknown origin) expressed in HEK cells a... | 29400967 |
| Mu-type opioid receptor | IC50 | = | 7.586 | nM | 8.12 | Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in ... | 31531209 |
| Mu-type opioid receptor | Ki | = | 17.9 | nM | 7.75 | Binding affinity to mu opioid receptor (unknown origin) expressed in HEK cells a... | 29400967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31531209 | 10.1021/acsmedchemlett.9b00335 | Mu-type opioid receptor | 5 |
| 29400967 | 10.1021/acs.jmedchem.7b01788 | Mu-type opioid receptor | 3 |
| 31531209 | 10.1021/acsmedchemlett.9b00335 | No relevant target | 1 |
| 32182061 | 10.1021/acs.jmedchem.9b01877 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine