Compound Detail
CHEMBL5093833
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CCC(=O)N(CC1(N2CCN(C(CO)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL5093833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCFNHEKNLJEKFH-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
3.74
ALogP
6
HBA
1
HBD
69.1
PSA (Ų)
0.57
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.77
EC50 1 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 6.77 | 6.77 | 171.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.18 | 6.18 | 667.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.01 | 6.01 | 972.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 171.0 | nM | 6.77 | Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes inc... | 34236190 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 667.0 | nM | 6.18 | Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in ... | 34236190 |
| Mu-type opioid receptor | EC50 | = | 972.0 | nM | 6.01 | Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in... | 34236190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34236190 | 10.1021/acs.jmedchem.1c00417 | Mu-type opioid receptor | 3 |
| 34236190 | 10.1021/acs.jmedchem.1c00417 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine