Compound Detail
CHEMBL607126
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Cc1ccc(CCC(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)[C@@H]3C6)cc1
Basic Information
| ChEMBL ID | CHEMBL607126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYNREKIOUOZLTH-NVSKSXHLSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
2.81
ALogP
5
HBA
2
HBD
78.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.9 | 8.9 | 1.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | Homo sapiens |
| Ke | 4.9 | nM | Homo sapiens |
| Ke | 0.32 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.35 | nM | 9.46 | Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells | 16913723 |
| Kappa-type opioid receptor | Ki | = | 0.57 | nM | 9.24 | Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells | 16913723 |
| Delta-type opioid receptor | Ki | = | 1.25 | nM | 8.9 | Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells | 16913723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913723 | 10.1021/jm0604777 | Kappa-type opioid receptor | 3 |
| 16913723 | 10.1021/jm0604777 | Delta-type opioid receptor | 3 |
| 16913723 | 10.1021/jm0604777 | Mu-type opioid receptor | 3 |
| 16913723 | 10.1021/jm0604777 | Mus musculus | 3 |
Data from ChEMBL 36 via Core Engine