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Compound Detail

CHEMBL414646

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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 CHEMBL414646
Phase Preclinical
Structure Type MOL
InChI Key UKGDJNNFSQINRB-HWYAHNCWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
2.83
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N3O3
MW 425.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 130.0 nM 6.89 Affinity for the opioid receptor by displacement of tritiated naloxone from rat ... 7908696

Literature References

PubMed DOI Target Context # Activities
7908696 10.1021/jm00033a005 Mus musculus 2
7908696 10.1021/jm00033a005 Opioid receptor 1

Data from ChEMBL 36 via Core Engine