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Compound Detail

CHEMBL534912

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CC(=O)CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL534912
Phase Preclinical
Structure Type MOL
InChI Key KJIDGTYOUOGNFM-UHFFFAOYSA-N
Parent Compound CHEMBL1188027
Active Moiety CHEMBL1188027
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
3.71
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.70
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 C23H29ClN2O2
MW 400.95
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 51.0 nM 7.29 Displacement [3H]naloxone from rat-brain Opioid receptors 6288945

Literature References

PubMed DOI Target Context # Activities
6288945 10.1021/jm00350a006 Opioid receptor 1

Data from ChEMBL 36 via Core Engine