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Compound Detail

CHEMBL494462

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CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494462
Phase Preclinical
Structure Type MOL
InChI Key WZZXJQIDLWOBDU-UHFFFAOYSA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
4.11
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O2
MW 376.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.21

Activity Summary

IC50 3 meas. best 5.37
EC50 2 meas. best 7.72
Ki 2 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 8.74 8.74 1.8 2
Delta-type opioid receptor
CHEMBL236
 EC50 7.72 7.72 19.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 5.37 5.37 4300.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.1 5.1 7900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 1.8 nM 8.74 Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells 18788723
Delta-type opioid receptor Ki = 1.8 nM 8.74 Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... 19694468
Delta-type opioid receptor EC50 = 19.0 nM 7.72 Agonist activity at human delta opioid receptor in CHO cells assessed as stimula... 18788723
Delta-type opioid receptor EC50 = 19.0 nM 7.72 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 19694468
Cytochrome P450 2D6 IC50 = 4300.0 nM 5.37 Inhibition of human CYP2D6 by fluorescence-based assay 19694468
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7900.0 nM 5.1 Inhibition of human ERG channel in HEK293 cells by voltage-clamp method 18788723
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7900.0 nM 5.1 Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay 19694468

Literature References

PubMed DOI Target Context # Activities
18788723 10.1021/jm8008986 Delta-type opioid receptor 2
19694468 10.1021/jm900773n Delta-type opioid receptor 2
18788723 10.1021/jm8008986 Kappa-type opioid receptor 1
18788723 10.1021/jm8008986 Voltage-gated inwardly rectifying potassium channel KCNH2 1
18788723 10.1021/jm8008986 Mu-type opioid receptor 1
19694468 10.1021/jm900773n Voltage-gated inwardly rectifying potassium channel KCNH2 1
19694468 10.1021/jm900773n Cytochrome P450 2D6 1
19694468 10.1021/jm900773n Mu-type opioid receptor 1
19694468 10.1021/jm900773n Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine