Compound Detail
CHEMBL248839
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(F)cc4c2C[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL248839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUMHJCRNWJSMQK-LMDOGRNLSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
2.93
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.64
EC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.51 | 6.51 | 310.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 5.97 | 5.97 | 1080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.3 | nM | 8.64 | Displacement of [3H]p-Cl-DPDPE from delta opioid receptor | 17826993 |
| Delta-type opioid receptor | EC50 | = | 16.0 | nM | 7.8 | Activity at delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S bi... | 17826993 |
| Mu-type opioid receptor | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]DAMGO from mu opioid receptor | 17826993 |
| Kappa-type opioid receptor | Ki | = | 310.0 | nM | 6.51 | Displacement of [3H]U-69593 from cloned kappa opioid receptor | 17826993 |
| Mu-type opioid receptor | EC50 | = | 1080.0 | nM | 5.97 | Activity at mu opioid receptor assessed as stimulation of [35S]GTP-gamma-S bindi... | 17826993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17826993 | 10.1016/j.bmcl.2007.07.098 | Mus musculus | 4 |
| 17826993 | 10.1016/j.bmcl.2007.07.098 | Mu-type opioid receptor | 3 |
| 17826993 | 10.1016/j.bmcl.2007.07.098 | Delta-type opioid receptor | 3 |
| 17826993 | 10.1016/j.bmcl.2007.07.098 | Kappa-type opioid receptor | 1 |
| 17826993 | 10.1016/j.bmcl.2007.07.098 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine