Compound Detail
CHEMBL2113275
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C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL2113275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJZFHFVNSCRUMR-UITDNDJWSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
805.1
MW (Da)
8.09
ALogP
9
HBA
1
HBD
105.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.89
EC50 2 meas. best 8.8
IC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.37 | 9.37 | 0.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.13 | nM | 9.89 | Displacement of [3H]U-69593 from human opioid kappa receptor expressed in CHO ce... | 17407276 |
| Mu-type opioid receptor | Ki | = | 0.43 | nM | 9.37 | Displacement of [3H]DAMGO from human opioid gamma receptor expressed in CHO cell... | 17407276 |
| Kappa-type opioid receptor | EC50 | = | 1.6 | nM | 8.8 | Agonist activity at human opioid kappa receptor expressed in CHO cells assessed ... | 17407276 |
| Mu-type opioid receptor | EC50 | = | 2.0 | nM | 8.7 | Agonist activity at human opioid gamma receptor expressed in CHO cells assessed ... | 17407276 |
| Mu-type opioid receptor | IC50 | = | 25.0 | nM | 7.6 | Agonist activity at human opioid gamma receptor expressed in CHO cells assessed ... | 17407276 |
| Delta-type opioid receptor | Ki | = | 39.0 | nM | 7.41 | Displacement of [3H]naltrindole from human opioid delta receptor expressed in CH... | 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