Compound Detail
CHEMBL56717
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CC[C@@H]1C[N+]2([O-])CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL56717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXNRITUKNSFMGJ-CUKABGIGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
3.84
ALogP
5
HBA
1
HBD
83.6
PSA (Ų)
0.26
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Ki | 5.38 | 5.38 | 4143.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 5.16 | 5.16 | 6902.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 5.14 | 5.14 | 7180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 4143.0 | nM | 5.38 | Displacement of [125]IBNtxA from mouse DOR stably expressed in CHO cell membrane... | 34783240 |
| Mu-type opioid receptor | Ki | = | 6902.0 | nM | 5.16 | Displacement of [125]IBNtxA from mouse MOR stably expressed in CHO cell membrane... | 34783240 |
| Kappa-type opioid receptor | Ki | = | 7180.0 | nM | 5.14 | Displacement of [125]IBNtxA from mouse KOR stably expressed in CHO cell membrane... | 34783240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11960505 | 10.1021/jm010576e | Cavia porcellus | 2 |
| 34783240 | 10.1021/acs.jmedchem.1c01111 | Mu-type opioid receptor | 1 |
| 34783240 | 10.1021/acs.jmedchem.1c01111 | Kappa-type opioid receptor | 1 |
| 34783240 | 10.1021/acs.jmedchem.1c01111 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine