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Compound Detail

CHEMBL2367759

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C=C1C[C@H](CN2CC[C@@]3(C)c4cc(O)ccc4C[C@H]2[C@H]3C)OC1=O

Basic Information

ChEMBL ID CHEMBL2367759
Phase Preclinical
Structure Type MOL
InChI Key FXAWKCNYVHSHJZ-IXWMLOJYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
2.79
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO3
MW 327.42
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.09

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1800.0 nM 5.75 Displacement of [3H]bremazocine from opioid receptor of guinea pig membrane 1652019

Literature References

PubMed DOI Target Context # Activities
1652019 10.1021/jm00112a019 Unchecked 1

Data from ChEMBL 36 via Core Engine