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Compound Detail

CHEMBL5665379

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CN1CCC2(c3cccc(O)c3)Cc3nc4ccccc4cc3CC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5665379
Phase Preclinical
Structure Type MOL
InChI Key LEPBHAAYNPPRRA-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
3.93
ALogP
3
HBA
1
HBD
36.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O
MW 344.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.36

Activity Summary

EC50 6 meas. best 7.88
Ki 3 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 8.53 8.53 2.9 1
Delta-type opioid receptor
CHEMBL236
 EC50 7.88 7.88 13.1 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.62 6.62 239.3 1
Mu-type opioid receptor
CHEMBL233
 EC50 6.49 6.49 324.3 1
Mas-related G-protein coupled receptor member X2
CHEMBL5849
 EC50 6.19 6.02 645.6 3
Kappa-type opioid receptor
CHEMBL237
 Ki 4.66 4.66 21990.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 4.05 4.05 88670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 2.941 nM 8.53 Displacement of [3H]-Naltrindole from DOR (unknown origin) 28288109
Delta-type opioid receptor EC50 = 13.1 nM 7.88 Displacement of [3H]-Naltrindole from DOR (unknown origin) 28288109
Mu-type opioid receptor Ki = 239.3 nM 6.62 Displacement of [3H]-DAMGO from MOR (unknown origin) 28288109
Mu-type opioid receptor EC50 = 324.3 nM 6.49 Displacement of [3H]-DAMGO from MOR (unknown origin) 28288109
Mas-related G-protein coupled receptor member X2 EC50 = 645.65 nM 6.19 Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in t... 28288109
Mas-related G-protein coupled receptor member X2 EC50 = 740.0 nM 6.13 Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in t... 28288109
Mas-related G-protein coupled receptor member X2 EC50 = 1819.7 nM 5.74 Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as... 28288109
Kappa-type opioid receptor Ki = 21990.0 nM 4.66 Displacement of [3H]-Diprenorphine from KOR (unknown origin) 28288109
Kappa-type opioid receptor EC50 = 88670.0 nM 4.05 Displacement of [3H]-Diprenorphine from KOR (unknown origin) 28288109

Literature References

PubMed DOI Target Context # Activities
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 13
28288109 10.1038/nchembio.2334 Mu-type opioid receptor 2
28288109 10.1038/nchembio.2334 Kappa-type opioid receptor 2
28288109 10.1038/nchembio.2334 Delta-type opioid receptor 2

Data from ChEMBL 36 via Core Engine