Compound Detail
CHEMBL607125
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Cc1ccccc1/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL607125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZDFHSBNWGNVNS-LDHJJSPKSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
2.89
ALogP
5
HBA
2
HBD
78.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.4
Ki 3 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 10.4 | 10.4 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 0.04 | nM | 10.4 | Stimulation of [35S]GTPgammaS binding to human recombinant MOR | 16913723 |
| Delta-type opioid receptor | Ki | = | 0.11 | nM | 9.96 | Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells | 16913723 |
| Kappa-type opioid receptor | EC50 | = | 0.2 | nM | 9.7 | Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR | 16913723 |
| Mu-type opioid receptor | Ki | = | 0.21 | nM | 9.68 | Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells | 16913723 |
| Kappa-type opioid receptor | Ki | = | 0.23 | nM | 9.64 | Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells | 16913723 |
| Delta-type opioid receptor | EC50 | = | 0.4 | nM | 9.4 | Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR | 16913723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913723 | 10.1021/jm0604777 | Mus musculus | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine