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Compound Detail

CHEMBL416930

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CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(c3ccc(O)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416930
Phase Preclinical
Structure Type MOL
InChI Key PDNYLAOTRZGNIQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
4.79
ALogP
4
HBA
1
HBD
47.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N3O2
MW 443.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 10.0 nM 8.0 Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cell... 10340623

Literature References

PubMed DOI Target Context # Activities
10340623 10.1016/s0960-894x(99)00174-2 Delta-type opioid receptor 1
10340623 10.1016/s0960-894x(99)00174-2 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine