Compound Detail
CHEMBL372823
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C#CCN1CC[C@]23CCCCC2[C@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc4c(c2)[C@@]25CCCCC2[C@@H](C4)N(CC#C)CC5)cc13
Basic Information
| ChEMBL ID | CHEMBL372823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMJNSGDVJLNRPB-TXEWOLIYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
729.0
MW (Da)
8.70
ALogP
6
HBA
0
HBD
59.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 16392810 |
| Mu-type opioid receptor | Ki | = | 14.0 | nM | 7.85 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 16392810 |
| Delta-type opioid receptor | Ki | = | 190.0 | nM | 6.72 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 16392810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392810 | 10.1021/jm050577x | Mu-type opioid receptor | 1 |
| 16392810 | 10.1021/jm050577x | Delta-type opioid receptor | 1 |
| 16392810 | 10.1021/jm050577x | Kappa-type opioid receptor | 1 |
| 16392810 | 10.1021/jm050577x | Opioid receptors; mu & kappa | 1 |
| 16392810 | 10.1021/jm050577x | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine