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Compound Detail

CHEMBL3249922

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CN(C)[C@]1(c2ccc(Br)cc2)CC[C@](O)(CCc2ccccc2)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3249922
Phase Preclinical
Structure Type MOL
InChI Key UOEMILZBKFSGOB-CXLYRKOBSA-N
Parent Compound CHEMBL3303774
Active Moiety CHEMBL3303774
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
5.14
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.75
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29BrClNO
MW 438.84
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.28

Activity Summary

IC50 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptors; mu/kappa/delta
CHEMBL2095181
 IC50 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptors; mu/kappa/delta IC50 = 0.8 nM 9.1 Displacement of [3H]naloxone from opioid receptor (unknown origin) by liquid sci... 513062

Literature References

PubMed DOI Target Context # Activities
513062 10.1021/jm00196a001 Mus musculus 6
513062 10.1021/jm00196a001 Opioid receptors; mu/kappa/delta 2

Data from ChEMBL 36 via Core Engine