Compound Detail
CHEMBL5178450
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NC(=S)c1ccc(C(=O)OC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5178450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMCCIZYTFHFNAC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
541.1
MW (Da)
5.78
ALogP
5
HBA
2
HBD
75.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.81 | 6.81 | 156.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 6.51 | 6.51 | 311.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.84 | 5.84 | 1458.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 156.0 | nM | 6.81 | Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex... | 35016113 |
| Sigma intracellular receptor 2 | Ki | = | 311.0 | nM | 6.51 | Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubate... | 35016113 |
| Mu-type opioid receptor | Ki | = | 1458.0 | nM | 5.84 | Displacement of [3H]-DAMGO from Sprague-Dawley rat brain membrane mu opioid rece... | 35016113 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35016113 | 10.1016/j.ejmech.2021.114091 | Sigma intracellular receptor 2 | 1 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | Sigma non-opioid intracellular receptor 1 | 1 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | Mu-type opioid receptor | 1 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | Delta-type opioid receptor | 1 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | Kappa-type opioid receptor | 1 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine