Compound Detail
CHEMBL5281054
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Basic Information
| ChEMBL ID | CHEMBL5281054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKNBPIJIYFJAJH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
3.64
ALogP
4
HBA
2
HBD
64.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.79 | 6.79 | 163.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.72 | 6.72 | 190.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 3.9 | nM | 8.41 | Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubat... | 34152138 |
| Kappa-type opioid receptor | Ki | = | 163.9 | nM | 6.79 | Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incuba... | 34152138 |
| Delta-type opioid receptor | Ki | = | 190.7 | nM | 6.72 | Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measur... | 34152138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34152138 | 10.1021/acs.jmedchem.1c00722 | Unchecked | 2 |
| 34152138 | 10.1021/acs.jmedchem.1c00722 | Mu-type opioid receptor | 1 |
| 34152138 | 10.1021/acs.jmedchem.1c00722 | Delta-type opioid receptor | 1 |
| 34152138 | 10.1021/acs.jmedchem.1c00722 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine