Compound Detail
CHEMBL4088788
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CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(F)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4088788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRCNINUFPZHOIF-LDBRAYGESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.0
MW (Da)
1.48
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.68
EC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.51 | 6.51 | 308.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.41 | 6.41 | 394.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.1 | nM | 8.68 | Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain... | 28218838 |
| Kappa-type opioid receptor | EC50 | = | 8.0 | nM | 8.1 | Agonist activity at recombinant human kappa-type opioid receptor expressed in HE... | 28218838 |
| Mu-type opioid receptor | Ki | = | 308.0 | nM | 6.51 | Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membr... | 28218838 |
| Unchecked | Ki | = | 394.0 | nM | 6.41 | Displacement of [3H]DPDPE from delta-type opioid receptor in guinea pig brain me... | 28218838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28218838 | 10.1021/acs.jmedchem.6b01868 | Mus musculus | 4 |
| 28218838 | 10.1021/acs.jmedchem.6b01868 | Kappa-type opioid receptor | 3 |
| 28218838 | 10.1021/acs.jmedchem.6b01868 | Unchecked | 3 |
| 28218838 | 10.1021/acs.jmedchem.6b01868 | Mu-type opioid receptor | 1 |
| 28218838 | 10.1021/acs.jmedchem.6b01868 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine