Compound Detail
CHEMBL568813
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Ic1ccc(CN(Cc2ccc(I)cc2)c2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
Basic Information
| ChEMBL ID | CHEMBL568813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDCJWNPHQQJZSG-RRKBCBNCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
742.5
MW (Da)
8.96
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.02 | 6.02 | 960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 19928862 |
| Kappa-type opioid receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 19928862 |
| Delta-type opioid receptor | Ki | = | 960.0 | nM | 6.02 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 19928862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19928862 | 10.1021/jm9013482 | Unchecked | 2 |
| 19928862 | 10.1021/jm9013482 | Mu-type opioid receptor | 1 |
| 19928862 | 10.1021/jm9013482 | Kappa-type opioid receptor | 1 |
| 19928862 | 10.1021/jm9013482 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine