Compound Detail
CHEMBL199931
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL199931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAFOYDSKVKJZEN-OXGMEHGPSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
763.0
MW (Da)
7.98
ALogP
8
HBA
1
HBD
88.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.96
EC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.64 | 8.64 | 2.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.41 | 8.41 | 3.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.11 | nM | 9.96 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 16392810 |
| Mu-type opioid receptor | Ki | = | 0.22 | nM | 9.66 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 16392810 |
| Kappa-type opioid receptor | EC50 | = | 2.3 | nM | 8.64 | Activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma... | 16392810 |
| Mu-type opioid receptor | EC50 | = | 2.5 | nM | 8.6 | Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S ... | 16392810 |
| Delta-type opioid receptor | Ki | = | 3.9 | nM | 8.41 | 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