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Compound Detail

CHEMBL606767

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COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@]1(OC)CCC(=O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606767
Phase Preclinical
Structure Type MOL
InChI Key QGIKYQZDVPIHNJ-NSISKUIASA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.34
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27NO4
MW 345.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.61

Activity Summary

IC50 2 meas. best 10.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 10.07 9.57 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 0.085 nM 10.07 Concentration for 50% inhibition of [3H]naloxone (1 M) binding to opioid recepto... 6094809
Opioid receptor IC50 = 0.85 nM 9.07 Concentration for 50% inhibition of [3H]naloxone (1 M) binding to opioid recepto... 6094809

Literature References

PubMed DOI Target Context # Activities
6094809 10.1021/jm00378a009 Mus musculus 5
6094809 10.1021/jm00378a009 Opioid receptor 3
6094809 10.1021/jm00378a009 Oryctolagus cuniculus 2

Data from ChEMBL 36 via Core Engine