Compound Detail
CHEMBL5559772
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CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
Basic Information
| ChEMBL ID | CHEMBL5559772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJSFYNINGIMKAG-CMRLFRNZSA-N |
| Parent Compound | CHEMBL519367 |
| Active Moiety | CHEMBL519367 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.09
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.1
Kd 3 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 10.1 | 10.1 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Kd | 9.92 | 9.92 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Kd | 9.33 | 9.33 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Kd | 9.19 | 9.19 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.57 | 8.57 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.08 | nM | 10.1 | Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS ... | 38814086 |
| Kappa-type opioid receptor | Kd | = | 0.12 | nM | 9.92 | Binding affinity to KOR (unknown origin) assessed as dissociation constant | 38814086 |
| Mu-type opioid receptor | Kd | = | 0.47 | nM | 9.33 | Binding affinity to MOR (unknown origin) assessed as dissociation constant | 38814086 |
| Mu-type opioid receptor | EC50 | = | 0.6 | nM | 9.22 | Agonist activity at mouse MOR expressed in CHO cells increase in [35S]GTPgammaS ... | 38814086 |
| Delta-type opioid receptor | Kd | = | 0.64 | nM | 9.19 | Binding affinity to DOR (unknown origin) assessed as dissociation constant | 38814086 |
| Delta-type opioid receptor | EC50 | = | 2.68 | nM | 8.57 | Agonist activity at human DOR expressed in CHO cells increase in [35S]GTPgammaS ... | 38814086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38814086 | 10.1021/acs.jmedchem.4c00646 | Kappa-type opioid receptor | 3 |
| 38814086 | 10.1021/acs.jmedchem.4c00646 | Mu-type opioid receptor | 3 |
| 38814086 | 10.1021/acs.jmedchem.4c00646 | Delta-type opioid receptor | 3 |
| 38814086 | 10.1021/acs.jmedchem.4c00646 | Unchecked | 2 |
| 38814086 | 10.1021/acs.jmedchem.4c00646 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine