Compound Detail
CHEMBL2111837
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Basic Information
| ChEMBL ID | CHEMBL2111837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEZGMXQLYTYHBX-SFHVURJKSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
424.0
MW (Da)
4.88
ALogP
4
HBA
1
HBD
44.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.16 | 9.16 | 0.7 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.56 | 7.56 | 27.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.35 | 6.35 | 451.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.69 | nM | 9.16 | Binding affinity against opioid receptor kappa 1 from human cloned receptor | 12930147 |
| Kappa-type opioid receptor | Ki | = | 0.6918 | nM | 9.16 | Binding constant towards human Opioid receptor kappa 1 was reported | 12930147 |
| Kappa-type opioid receptor | Ki | = | 4.52 | nM | 8.35 | Binding affinity determined against Opioid receptor kappa 1 from a native recept... | 12930147 |
| Mu-type opioid receptor | Ki | = | 27.4 | nM | 7.56 | Binding affinity determined against Opioid receptor mu 1 from human cloned recep... | 12930147 |
| Delta-type opioid receptor | Ki | = | 451.0 | nM | 6.35 | 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