Compound Detail
CHEMBL2151328
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Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(OCCc4ccccc4)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
Basic Information
| ChEMBL ID | CHEMBL2151328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXOIETBHRZNHME-WDJKZLNSSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
5.07
ALogP
5
HBA
3
HBD
83.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptors; mu and delta CHEMBL2221343 | Ki | 7.46 | 7.2 | 34.7 | 2 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 7.04 | 7.04 | 91.2 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 6.92 | 6.92 | 120.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptors; mu and delta | Ki | = | 34.67 | nM | 7.46 | Displacement of [3H]-DPDPE from mouse MOR/DOR expressed in HEK293 cells | 23585918 |
| Delta-type opioid receptor | Ki | = | 91.2 | nM | 7.04 | Displacement of [3H]-DPDPE from mouse DOR expressed in HEK293 cells | 23585918 |
| Opioid receptors; mu and delta | Ki | = | 114.82 | nM | 6.94 | Displacement of [3H]-DAMGO from mouse MOR/DOR expressed in HEK293 cells | 23585918 |
| Mu-type opioid receptor | Ki | = | 120.23 | nM | 6.92 | Displacement of [3H]-DAMGO from mouse MOR expressed in HEK293 cells | 23585918 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23585918 | 10.1021/ml300083p | Opioid receptors; mu and delta | 2 |
| 23585918 | 10.1021/ml300083p | Delta-type opioid receptor | 1 |
| 23585918 | 10.1021/ml300083p | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine