Compound Detail
CHEMBL607127
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COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(C)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL607127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXMFOUDANJICCW-BSUKXFEISA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.19
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.6
Ki 3 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.31 | 9.31 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.0 | 8.0 | 9.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.12 | 7.12 | 76.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.08 | 7.08 | 84.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.49 | nM | 9.31 | Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells | 16913723 |
| Mu-type opioid receptor | EC50 | = | 2.5 | nM | 8.6 | Stimulation of [35S]GTPgammaS binding to human recombinant MOR | 16913723 |
| Delta-type opioid receptor | Ki | = | 2.9 | nM | 8.54 | Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells | 16913723 |
| Kappa-type opioid receptor | Ki | = | 9.9 | nM | 8.0 | Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells | 16913723 |
| Delta-type opioid receptor | EC50 | = | 76.0 | nM | 7.12 | Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR | 16913723 |
| Kappa-type opioid receptor | EC50 | = | 84.0 | nM | 7.08 | Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR | 16913723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913723 | 10.1021/jm0604777 | Mus musculus | 3 |
| 16913723 | 10.1021/jm0604777 | Delta-type opioid receptor | 3 |
| 16913723 | 10.1021/jm0604777 | Mu-type opioid receptor | 3 |
| 16913723 | 10.1021/jm0604777 | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine