Compound Detail
CHEMBL71294
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Basic Information
| ChEMBL ID | CHEMBL71294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHCCBWMZKJQGLS-HNNXBMFYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
355.3
MW (Da)
4.01
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.62
EC50 1 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.62 | 9.565 | 0.2 | 2 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.98 | 7.98 | 10.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 5.81 | 5.81 | 1559.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.24 | nM | 9.62 | Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minu... | 1846921 |
| Kappa-type opioid receptor | Ki | = | 0.31 | nM | 9.51 | Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig | 1652025 |
| Kappa-type opioid receptor | EC50 | = | 10.5 | nM | 7.98 | Inverse agonist activity at human KOR expressed in human HTLA cells assessed as ... | 36987735 |
| Delta-type opioid receptor | Ki | = | 1000.0 | nM | 6.0 | Affinity for opioid receptor delta sites | 1652025 |
| Mu-type opioid receptor | Ki | = | 1559.0 | nM | 5.81 | Affinity for opioid receptor mu sites | 1652025 |
| Mu-type opioid receptor | Ki | = | 1560.0 | nM | 5.81 | Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cer... | 1846921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1652025 | 10.1021/jm00112a042 | Mus musculus | 3 |
| 1846921 | 10.1021/jm00105a061 | Mus musculus | 2 |
| 36987735 | 10.1021/acs.jmedchem.3c00064 | Kappa-type opioid receptor | 2 |
| 1652025 | 10.1021/jm00112a042 | Kappa-type opioid receptor | 1 |
| 1652025 | 10.1021/jm00112a042 | Mu-type opioid receptor | 1 |
| 1652025 | 10.1021/jm00112a042 | Delta-type opioid receptor | 1 |
| 10841799 | 10.1021/jm990968+ | Mus musculus | 1 |
| 1846921 | 10.1021/jm00105a061 | Kappa-type opioid receptor | 1 |
| 1846921 | 10.1021/jm00105a061 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine