Compound Detail
CHEMBL314209
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CN(c1ccc(N=[N+]=[N-])cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
Basic Information
| ChEMBL ID | CHEMBL314209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGKLZGMAGDHXEN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.40
ALogP
6
HBA
2
HBD
104.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.15 | 9.15 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | Ki | = | 0.5 | nM | 9.3 | Inhibition of [3H]diprenorphine binding to rat brain membrane opioid receptors;(... | 2167979 |
| Mu-type opioid receptor | Ki | = | 0.6 | nM | 9.22 | Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1 | 2167979 |
| Delta-type opioid receptor | Ki | = | 0.7 | nM | 9.15 | Opioid receptor delta 1 apparent binding constant from rat brain membranes using... | 2167979 |
| Kappa-type opioid receptor | Ki | = | 0.7 | nM | 9.15 | Opioid receptor kappa 1 apparent binding constant from guinea pig cerebellum usi... | 2167979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2167979 | 10.1021/jm00171a020 | Mu-type opioid receptor | 4 |
| 2167979 | 10.1021/jm00171a020 | Delta-type opioid receptor | 1 |
| 2167979 | 10.1021/jm00171a020 | Kappa-type opioid receptor | 1 |
| 2167979 | 10.1021/jm00171a020 | Opioid receptor | 1 |
| 2167979 | 10.1021/jm00171a020 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine