Compound Detail
CHEMBL2113073
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C[C@H]1c2c(c3c(n2Cc2ccccc2)[C@@H]2Oc4c(O)ccc5c4[C@@]24CCN(C)[C@H](C5)[C@]4(O)C3)CC2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3C
Basic Information
| ChEMBL ID | CHEMBL2113073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYHRAQBDMFVGNM-FJWUJMSZSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
687.8
MW (Da)
4.16
ALogP
9
HBA
5
HBD
121.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.19
EC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.6 | 7.6 | 24.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.68 | 6.68 | 207.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 6.28 | 6.28 | 526.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | Rattus norvegicus |
| Ke | - | - | Rattus norvegicus |
| Ke | 311.0 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 6.4 | nM | 8.19 | Inhibition of [3H]diprenorphine binding to rat Opioid receptor mu 1 expressed in... | 15743210 |
| Kappa-type opioid receptor | Ki | = | 24.9 | nM | 7.6 | Inhibition of [3H]diprenorphine binding to human opioid receptor kappa 1 express... | 15743210 |
| Delta-type opioid receptor | Ki | = | 207.0 | nM | 6.68 | Inhibition of [3H]diprenorphine binding to rat Opioid receptor delta 1 expressed... | 15743210 |
| Mu-type opioid receptor | EC50 | = | 526.0 | nM | 6.28 | Agonist activity against rat Opioid receptor mu 1 expressed in C6 cells in [35S]... | 15743210 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743210 | 10.1021/jm049172n | Mu-type opioid receptor | 4 |
| 15743210 | 10.1021/jm049172n | Delta-type opioid receptor | 3 |
| 15743210 | 10.1021/jm049172n | Kappa-type opioid receptor | 3 |
| 15743210 | 10.1021/jm049172n | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine