Compound Detail
CHEMBL277863
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Basic Information
| ChEMBL ID | CHEMBL277863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJUAKZYKCANOOZ-OAHLLOKOSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
414.3
MW (Da)
2.91
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.35
IC50 1 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.46 | 7.46 | 34.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.38 | 6.38 | 422.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 0.02 | nM | 10.7 | Agonistic activity at kappa opioid receptor of rabbit vas deferens | - |
| Kappa-type opioid receptor | Ki | = | 0.45 | nM | 9.35 | Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogena... | 11495592 |
| Kappa-type opioid receptor | Ki | = | 0.502 | nM | 9.3 | Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in ... | 21958337 |
| Mu-type opioid receptor | Ki | = | 34.7 | nM | 7.46 | Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO... | 21958337 |
| Delta-type opioid receptor | Ki | = | 422.0 | nM | 6.38 | Displacement of [3H]diprenorphine from human opioid delta receptor expressed in ... | 21958337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80229-2 | Mus musculus | 2 |
| 21958337 | 10.1021/jm200789r | Kappa-type opioid receptor | 2 |
| 21958337 | 10.1021/jm200789r | Mu-type opioid receptor | 2 |
| 21958337 | 10.1021/jm200789r | Delta-type opioid receptor | 2 |
| 21958337 | 10.1021/jm200789r | Unchecked | 2 |
| 11495592 | 10.1021/jm0108395 | Kappa-type opioid receptor | 1 |
| 10841799 | 10.1021/jm990968+ | Mus musculus | 1 |
| - | 10.1016/S0960-894X(00)80229-2 | No relevant target | 1 |
| - | 10.1016/S0960-894X(00)80229-2 | Kappa-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(00)80229-2 | Unchecked | 1 |
| 21958337 | 10.1021/jm200789r | Striatum | 1 |
| 21958337 | 10.1021/jm200789r | Nucleic Acid | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine