Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL22458

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)CN(C(=O)c1ccc(Br)cc1)[C@H]1CCCC[C@@]12CCCN2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22458
Phase Preclinical
Structure Type MOL
InChI Key GJWJBSVJJDAPNU-PZJWPPBQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
4.95
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31BrN2O
MW 407.40
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL4354
 IC50 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 580.0 nM 6.24 Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAG... 2542556

Literature References

PubMed DOI Target Context # Activities
2542556 10.1021/jm00126a019 Mu-type opioid receptor 1
2542556 10.1021/jm00126a019 Delta-type opioid receptor 1
2542556 10.1021/jm00126a019 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine