Compound Detail
CHEMBL5287921
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CC[C@@H]1CN2CCc3c([nH]c4cccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL5287921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRYHOGCYPICMAJ-IRERNMKVSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
1.09
ALogP
10
HBA
5
HBD
171.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.89
EC50 2 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 5.94 | 5.94 | 1143.5 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 5.89 | 5.89 | 1274.3 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 5.78 | 5.78 | 1674.7 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 5.49 | 5.49 | 3239.3 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 5.24 | 5.24 | 5778.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 1143.5 | nM | 5.94 | Agonist activity at mouse KOR expressed in CHO cell membranes assessed as stimul... | 34783240 |
| Kappa-type opioid receptor | Ki | = | 1274.3 | nM | 5.89 | Displacement of [125]IBNtxA from mouse KOR stably expressed in CHO cell membrane... | 34783240 |
| Mu-type opioid receptor | Ki | = | 1674.7 | nM | 5.78 | Displacement of [125]IBNtxA from mouse MOR stably expressed in CHO cell membrane... | 34783240 |
| Delta-type opioid receptor | Ki | = | 3239.3 | nM | 5.49 | Displacement of [125]IBNtxA from mouse DOR stably expressed in CHO cell membrane... | 34783240 |
| Mu-type opioid receptor | EC50 | = | 5778.0 | nM | 5.24 | Agonist activity at mouse MOR expressed in CHO cell membranes assessed as stimul... | 34783240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34783240 | 10.1021/acs.jmedchem.1c01111 | Mu-type opioid receptor | 3 |
| 34783240 | 10.1021/acs.jmedchem.1c01111 | Kappa-type opioid receptor | 3 |
| 34783240 | 10.1021/acs.jmedchem.1c01111 | Delta-type opioid receptor | 2 |
| 34783240 | 10.1021/acs.jmedchem.1c01111 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine