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Compound Detail

CHEMBL3249804

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C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(c1ccccc1)CC[N+]2(C)C.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3249804
Phase Preclinical
Structure Type MOL
InChI Key UQGMCCBIMRCNTB-VIDGNPNASA-N
Parent Compound CHEMBL3306226
Active Moiety CHEMBL3306226
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.72
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26INO
MW 435.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.28

Activity Summary

IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 320.0 nM 6.5 Displacement of [3H]naloxone from Sprague-Dawley rat cerebellum opioid receptor ... 209186

Literature References

PubMed DOI Target Context # Activities
209186 10.1021/jm00205a003 Opioid receptor 1

Data from ChEMBL 36 via Core Engine