Compound Detail
CHEMBL609747
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@H]3[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
Basic Information
| ChEMBL ID | CHEMBL609747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VECXQDCLXMGFFX-NWLHHKGPSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
3.93
ALogP
7
HBA
4
HBD
101.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.8 | 8.6 | 0.2 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.49 | 8.0967 | 0.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.16 | nM | 9.8 | Binding affinity using [3H]diprenorphine as the radioligand against K303E Opioid... | 10780914 |
| Kappa-type opioid receptor | Ki | = | 0.32 | nM | 9.49 | Binding affinity using [3H]diprenorphine as the radioligand against wild-type Op... | 10780914 |
| Kappa-type opioid receptor | Ki | = | 39.9 | nM | 7.4 | Binding affinity using [3H]diprenorphine as the radioligand against E297K mutant... | 10780914 |
| Kappa-type opioid receptor | Ki | = | 39.6 | nM | 7.4 | Binding affinity using [3H]diprenorphine as the radioligand against E297A mutant... | 10780914 |
| Mu-type opioid receptor | Ki | = | 40.0 | nM | 7.4 | Binding affinity using [3H]diprenorphine as the radioligand against wild-type Op... | 10780914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10780914 | 10.1021/jm000059g | Kappa-type opioid receptor | 3 |
| 10780914 | 10.1021/jm000059g | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine