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Compound Detail

CHEMBL282244

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CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282244
Phase Preclinical
Structure Type MOL
InChI Key CWQFCYGEJDNLMH-DOTOQJQBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
4.13
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.88
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 C17H22Cl2N2O
MW 341.28
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL4354
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 210.0 nM 6.68 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 Mus musculus 2
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