Compound Detail
CHEMBL610280
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N=C(N)Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
Basic Information
| ChEMBL ID | CHEMBL610280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYFZXRFRBFUSKY-NVHRKQFISA-N |
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
2.88
ALogP
5
HBA
6
HBD
130.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Ki | 8.56 | 8.56 | 2.8 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 7.49 | 7.3267 | 32.7 | 3 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.74 | 6.74 | 181.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 100.0 | nM | Cavia porcellus |
| Ke | 0.96 | nM | - |
| Ke | 238.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.75 | nM | 8.56 | Binding affinity towards mouse delta-opioid receptor was determined using [3H]di... | 11405645 |
| Kappa-type opioid receptor | Ki | = | 32.7 | nM | 7.49 | Effect on binding to wild-type opioid receptor kappa 1 using [3H]diprenorphine i... | 11405645 |
| Kappa-type opioid receptor | Ki | = | 47.3 | nM | 7.33 | Effect on binding to kappa(Glu297Ala) opioid receptor, using [3H]diprenorphine i... | 11405645 |
| Kappa-type opioid receptor | Ki | = | 69.1 | nM | 7.16 | Binding affinity towards rat opioid receptor kappa 1 was determined using [3H]di... | 11405645 |
| Mu-type opioid receptor | Ki | = | 181.0 | nM | 6.74 | Binding affinity towards rat mu-opioid receptor was determined using [3H]dipreno... | 11405645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405645 | 10.1021/jm010095v | Kappa-type opioid receptor | 5 |
| 11405645 | 10.1021/jm010095v | Delta-type opioid receptor | 3 |
| 11405645 | 10.1021/jm010095v | Mu-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine