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Compound Detail

CHEMBL170317

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C=CCOc1cc(C)c(CC(N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170317
Phase Preclinical
Structure Type MOL
InChI Key CUHPPIMVEZCFHU-CGHJUBPDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
2.99
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N3O3
MW 437.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.29

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 600.0 nM 6.22 Displacement of [3H]DSLET from rat brain membrane delta opioid receptor 7908696

Literature References

PubMed DOI Target Context # Activities
7908696 10.1021/jm00033a005 Mus musculus 2
7908696 10.1021/jm00033a005 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine