Compound Detail
CHEMBL4081053
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O=C1/C(=C/c2cccc(F)c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL4081053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTLUOQLFUGTSII-OTTQQLOBSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
3.36
ALogP
5
HBA
2
HBD
70.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.08
IC50 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.08 | 8.08 | 8.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.97 | 7.97 | 10.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Trichomonas vaginalis CHEMBL612884 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 8.37 | nM | 8.08 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 28662966 |
| Mu-type opioid receptor | Ki | = | 10.7 | nM | 7.97 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 28662966 |
| Kappa-type opioid receptor | Ki | = | 49.0 | nM | 7.31 | Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO c... | 28662966 |
| Trichomonas vaginalis | IC50 | = | 14200.0 | nM | 4.85 | Antimicrobial activity against Trichomonas vaginalis after 48 hrs by neutral red... | 28662966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28662966 | 10.1016/j.bmc.2017.06.026 | Trichomonas vaginalis | 2 |
| 28662966 | 10.1016/j.bmc.2017.06.026 | Mu-type opioid receptor | 1 |
| 28662966 | 10.1016/j.bmc.2017.06.026 | Delta-type opioid receptor | 1 |
| 28662966 | 10.1016/j.bmc.2017.06.026 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine