Compound Detail
CHEMBL5440937
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Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Cl)c[nH]c12
Basic Information
| ChEMBL ID | CHEMBL5440937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JILIBLGKHJOIJX-CLBAZBJRSA-N |
| Parent Compound | CHEMBL5500243 |
| Active Moiety | CHEMBL5500243 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
520.0
MW (Da)
3.89
ALogP
5
HBA
4
HBD
97.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.21
EC50 1 meas. best 8.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 8.98 | 8.98 | 1.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.35 | 8.35 | 4.4 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.62 | nM | 9.21 | Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane asse... | 36538027 |
| Mu-type opioid receptor | EC50 | = | 1.05 | nM | 8.98 | Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane asse... | 36538027 |
| Delta-type opioid receptor | Ki | = | 4.43 | nM | 8.35 | Binding affinity to human delta opioid receptor expressed in CHO cell membrane a... | 36538027 |
| Kappa-type opioid receptor | Ki | = | 33.0 | nM | 7.48 | Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane a... | 36538027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36538027 | 10.1021/acs.jmedchem.2c01499 | Mu-type opioid receptor | 3 |
| 36538027 | 10.1021/acs.jmedchem.2c01499 | Unchecked | 2 |
| 36538027 | 10.1021/acs.jmedchem.2c01499 | Mus musculus | 1 |
| 36538027 | 10.1021/acs.jmedchem.2c01499 | Kappa-type opioid receptor | 1 |
| 36538027 | 10.1021/acs.jmedchem.2c01499 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine