Compound Detail
CHEMBL471048
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Basic Information
| ChEMBL ID | CHEMBL471048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIBALXBELNWKRK-IYOUNJFTSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
1.36
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
EC50 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.41 | 8.41 | 3.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.08 | 8.08 | 8.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.3 | nM | 9.52 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 19282177 |
| Mu-type opioid receptor | EC50 | = | 1.6 | nM | 8.8 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 19282177 |
| Kappa-type opioid receptor | Ki | = | 2.3 | nM | 8.64 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 19282177 |
| Kappa-type opioid receptor | EC50 | = | 3.9 | nM | 8.41 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 19282177 |
| Delta-type opioid receptor | Ki | = | 8.3 | nM | 8.08 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 19282177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Kappa-type opioid receptor | 5 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Mu-type opioid receptor | 4 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Unchecked | 2 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine