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Compound Detail

CHEMBL367667

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CCC(=O)N(c1ccccc1)C1(COC(=O)OC)CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367667
Phase Preclinical
Structure Type MOL
InChI Key YNJUKEBTCNKILT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
4.29
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N2O4
MW 424.54
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.42

Activity Summary

Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 Ki 8.0 8.0 9.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor Ki = 9.95 nM 8.0 In vitro affinity to displace [3H]naloxone from opiate receptor in freshly prepa... 2709383

Literature References

PubMed DOI Target Context # Activities
2709383 10.1021/jm00125a008 Mus musculus 4
2709383 10.1021/jm00125a008 Opioid receptor 1

Data from ChEMBL 36 via Core Engine