Compound Detail
CHEMBL381117
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O=C(O)C(O)c1ccccc1.Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL381117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBWUCCIELNNDND-DHMLMYTPSA-N |
| Parent Compound | CHEMBL1184969 |
| Active Moiety | CHEMBL1184969 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
311.5
MW (Da)
4.25
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 55.0 | nM | 7.26 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 16392810 |
| Mu-type opioid receptor | Ki | = | 60.0 | nM | 7.22 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 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 |
Data from ChEMBL 36 via Core Engine