Compound Detail
CHEMBL5276728
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CC[C@@H]1C[N+]2=C(C[C@@H]1/C(=C\OC)C(=O)OC)c1[nH]c3cccc(OC)c3c1CC2
Basic Information
| ChEMBL ID | CHEMBL5276728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRKSTCBIGUUOED-DCHMLSIZSA-O |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
3.28
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.47
EC50 2 meas. best 7.17
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.47 | 7.47 | 34.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 7.31 | 7.31 | 49.1 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 7.17 | 7.17 | 67.5 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 6.9 | 6.9 | 124.7 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 6.78 | 6.78 | 166.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.96 | 5.96 | 1096.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 34.1 | nM | 7.47 | Displacement of [125]IBNtxA from mouse MOR stably expressed in CHO cell membrane... | 34783240 |
| Delta-type opioid receptor | Ki | = | 49.1 | nM | 7.31 | Displacement of [125]IBNtxA from mouse DOR stably expressed in CHO cell membrane... | 34783240 |
| Mu-type opioid receptor | EC50 | = | 67.5 | nM | 7.17 | Agonist activity at mouse MOR expressed in CHO cell membranes assessed as stimul... | 34783240 |
| Kappa-type opioid receptor | Ki | = | 124.7 | nM | 6.9 | Displacement of [125]IBNtxA from mouse KOR stably expressed in CHO cell membrane... | 34783240 |
| Kappa-type opioid receptor | EC50 | = | 166.1 | nM | 6.78 | Agonist activity at mouse KOR expressed in CHO cell membranes assessed as stimul... | 34783240 |
| Delta-type opioid receptor | IC50 | = | 1096.0 | nM | 5.96 | Antagonist activity at mouse DOR expressed in CHO cell membranes assessed as inh... | 34783240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34783240 | 10.1021/acs.jmedchem.1c01111 | ADMET | 11 |
| 34783240 | 10.1021/acs.jmedchem.1c01111 | Kappa-type opioid receptor | 3 |
| 34783240 | 10.1021/acs.jmedchem.1c01111 | Mu-type opioid receptor | 2 |
| 34783240 | 10.1021/acs.jmedchem.1c01111 | Delta-type opioid receptor | 2 |
| 34783240 | 10.1021/acs.jmedchem.1c01111 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine