Compound Detail
CHEMBL224014
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O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL224014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOTCBKOYCAMWBJ-CELWHGEPSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
819.1
MW (Da)
8.31
ALogP
9
HBA
1
HBD
105.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.92
EC50 2 meas. best 8.47
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.47 | 8.47 | 3.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.36 | 8.36 | 4.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.12 | nM | 9.92 | Displacement of [3H]U-69593 from human opioid kappa receptor expressed in CHO ce... | 17407276 |
| Mu-type opioid receptor | Ki | = | 0.29 | nM | 9.54 | Displacement of [3H]DAMGO from human opioid gamma receptor expressed in CHO cell... | 17407276 |
| Kappa-type opioid receptor | EC50 | = | 3.4 | nM | 8.47 | Agonist activity at human opioid kappa receptor expressed in CHO cells assessed ... | 17407276 |
| Mu-type opioid receptor | EC50 | = | 4.4 | nM | 8.36 | Agonist activity at human opioid gamma receptor expressed in CHO cells assessed ... | 17407276 |
| Delta-type opioid receptor | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]naltrindole from human opioid delta receptor expressed in CH... | 17407276 |
| Mu-type opioid receptor | IC50 | = | 160.0 | nM | 6.8 | Agonist activity at human opioid gamma receptor expressed in CHO cells assessed ... | 17407276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17407276 | 10.1021/jm061327z | Mu-type opioid receptor | 5 |
| 17407276 | 10.1021/jm061327z | Kappa-type opioid receptor | 5 |
| 17407276 | 10.1021/jm061327z | Delta-type opioid receptor | 1 |
| 17407276 | 10.1021/jm061327z | Opioid receptors; mu & kappa | 1 |
| 17407276 | 10.1021/jm061327z | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine