Compound Detail
CHEMBL199827
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O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL199827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQRGFLVMMWWNDC-JEDFLWLISA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
571.8
MW (Da)
8.18
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
EC50 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.42 | 8.42 | 3.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.29 | 8.29 | 5.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.3 | nM | 9.52 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 16392810 |
| Mu-type opioid receptor | Ki | = | 0.44 | nM | 9.36 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 16392810 |
| Kappa-type opioid receptor | EC50 | = | 3.8 | nM | 8.42 | Activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma... | 16392810 |
| Mu-type opioid receptor | EC50 | = | 5.1 | nM | 8.29 | Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S ... | 16392810 |
| Delta-type opioid receptor | Ki | = | 11.0 | nM | 7.96 | 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 | 6 |
| 16392810 | 10.1021/jm050577x | Kappa-type opioid receptor | 5 |
| 16392810 | 10.1021/jm050577x | Delta-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