Compound Detail
CHEMBL2373217
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CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2373217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUHZFUYDYMXDHM-IOYWDZNNSA-N |
| Parent Compound | CHEMBL331883 |
| Active Moiety | CHEMBL331883 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
3.87
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.89 | 10.89 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.99 | 6.99 | 103.4 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.91 | 6.91 | 122.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.013 | nM | 10.89 | Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand. | 7739013 |
| Delta-type opioid receptor | Ki | = | 103.42 | nM | 6.99 | Binding affinity towards Opioid receptor delta 1 using [3H]DADLE as radioligand. | 7739013 |
| Kappa-type opioid receptor | Ki | = | 122.2 | nM | 6.91 | Binding affinity towards Opioid receptor kappa 1 using [3H]U-69593 as radioligan... | 7739013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7739013 | 10.1021/jm00009a015 | Monkey | 2 |
| 7739013 | 10.1021/jm00009a015 | Mu-type opioid receptor | 1 |
| 7739013 | 10.1021/jm00009a015 | Delta-type opioid receptor | 1 |
| 7739013 | 10.1021/jm00009a015 | Kappa-type opioid receptor | 1 |
| 7739013 | 10.1021/jm00009a015 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine