Compound Detail
CHEMBL2111836
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Basic Information
| ChEMBL ID | CHEMBL2111836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYCHFYLMMMZMSJ-SFHVURJKSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
4.22
ALogP
4
HBA
1
HBD
44.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.72 | 9.72 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.37 | 9.37 | 0.4 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.04 | 8.04 | 9.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.2 | 7.2 | 63.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.19 | nM | 9.72 | Binding affinity determined against Opioid receptor kappa 1 from a native recept... | 12930147 |
| Kappa-type opioid receptor | Ki | = | 0.43 | nM | 9.37 | Binding affinity against opioid receptor kappa 1 from human cloned receptor | 12930147 |
| Kappa-type opioid receptor | Ki | = | 0.4266 | nM | 9.37 | Binding constant towards human Opioid receptor kappa 1 was reported | 12930147 |
| Mu-type opioid receptor | Ki | = | 9.2 | nM | 8.04 | Binding affinity determined against Opioid receptor mu 1 from human cloned recep... | 12930147 |
| Delta-type opioid receptor | Ki | = | 63.2 | nM | 7.2 | Binding affinity determined against Opioid receptor delta 1 from human cloned re... | 12930147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12930147 | 10.1021/jm0307640 | Kappa-type opioid receptor | 3 |
| 12930147 | 10.1021/jm0307640 | Mu-type opioid receptor | 1 |
| 12930147 | 10.1021/jm0307640 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine