Compound Detail
CHEMBL2113078
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Oc1ccc2c3c1O[C@H]1c4c(c5c(n4Cc4ccccc4)[C@@H]4Oc6c(O)ccc7c6[C@@]46CCN(CC4CC4)[C@H](C7)[C@]6(O)C5)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL2113078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFEFMSMEIWBCRN-CLLGMEHYSA-N |
3
Targets
5
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
751.9
MW (Da)
5.35
ALogP
9
HBA
4
HBD
110.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.15
EC50 2 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 6.73 | 6.73 | 187.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.72 | 5.72 | 1906.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 25.5 | nM | Rattus norvegicus |
| Ke | 13.3 | nM | Rattus norvegicus |
| Ke | 0.26 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.7 | nM | 9.15 | Inhibition of [3H]diprenorphine binding to human opioid receptor kappa 1 express... | 15743210 |
| Delta-type opioid receptor | Ki | = | 8.6 | nM | 8.07 | Inhibition of [3H]diprenorphine binding to rat Opioid receptor delta 1 expressed... | 15743210 |
| Mu-type opioid receptor | Ki | = | 10.0 | nM | 8.0 | Inhibition of [3H]diprenorphine binding to rat Opioid receptor mu 1 expressed in... | 15743210 |
| Mu-type opioid receptor | EC50 | = | 187.0 | nM | 6.73 | Agonist activity against rat Opioid receptor mu 1 expressed in C6 cells in [35S]... | 15743210 |
| Kappa-type opioid receptor | EC50 | = | 1906.0 | nM | 5.72 | Agonist activity against human Opioid receptor kappa 1 expressed in CHO cells in... | 15743210 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743210 | 10.1021/jm049172n | Mus musculus | 10 |
| 15743210 | 10.1021/jm049172n | Mu-type opioid receptor | 4 |
| 15743210 | 10.1021/jm049172n | Kappa-type opioid receptor | 4 |
| 15743210 | 10.1021/jm049172n | Delta-type opioid receptor | 3 |
| 15743210 | 10.1021/jm049172n | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine