Compound Detail
CHEMBL1766036
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Basic Information
| ChEMBL ID | CHEMBL1766036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXDNLAHUQMGSAY-XTQVGHSUSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
381.6
MW (Da)
4.83
ALogP
4
HBA
0
HBD
19.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.35
EC50 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.34 | 7.34 | 46.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.45 | nM | 9.35 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 21351746 |
| Mu-type opioid receptor | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 21351746 |
| Kappa-type opioid receptor | EC50 | = | 46.0 | nM | 7.34 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 21351746 |
| Delta-type opioid receptor | Ki | = | 65.0 | nM | 7.19 | Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CH... | 21351746 |
| Mu-type opioid receptor | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 21351746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21351746 | 10.1021/jm101542c | Kappa-type opioid receptor | 4 |
| 21351746 | 10.1021/jm101542c | Mu-type opioid receptor | 4 |
| 21351746 | 10.1021/jm101542c | Unchecked | 2 |
| 21351746 | 10.1021/jm101542c | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine