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Compound Detail

CHEMBL351213

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CCC(=O)N(c1ccc(O)cc1OC)C1CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL351213
Phase Preclinical
Structure Type MOL
InChI Key YUUJXGLUHBVYIP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
3.85
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N2O3
MW 382.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 8.87 8.87 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 1.36 nM 8.87 Binding affinity to opioid receptors by the displacement of [3H]fentanyl in rat ... 6268786

Literature References

PubMed DOI Target Context # Activities
6268786 10.1021/jm00139a003 Opioid receptor 2

Data from ChEMBL 36 via Core Engine