Compound Detail
CHEMBL5405519
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CC(C)c1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
Basic Information
| ChEMBL ID | CHEMBL5405519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLPVPWBMPRIPEC-DAQFEUKDSA-N |
| Parent Compound | CHEMBL5498628 |
| Active Moiety | CHEMBL5498628 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
4.36
ALogP
5
HBA
4
HBD
97.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.05
EC50 1 meas. best 8.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 8.76 | 8.76 | 1.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.7 | 7.7 | 19.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.89 | nM | 9.05 | Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane asse... | 36538027 |
| Kappa-type opioid receptor | Ki | = | 0.98 | nM | 9.01 | Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane a... | 36538027 |
| Mu-type opioid receptor | EC50 | = | 1.73 | nM | 8.76 | Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane asse... | 36538027 |
| Delta-type opioid receptor | Ki | = | 19.75 | nM | 7.7 | Binding affinity to human delta 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 | Kappa-type opioid receptor | 1 |
| 36538027 | 10.1021/acs.jmedchem.2c01499 | Delta-type opioid receptor | 1 |
| 36538027 | 10.1021/acs.jmedchem.2c01499 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine