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Compound Detail

CHEMBL1270282

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CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270282
Phase Preclinical
Structure Type MOL
InChI Key NFXFNBIPWUYEIM-WXFUMESZSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
2.97
ALogP
4
HBA
2
HBD
56.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O2
MW 372.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.89

Activity Summary

Ki 6 meas. best 9.8
EC50 1 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL3222
 Ki 9.8 9.8 0.2 2
Mu-type opioid receptor
CHEMBL2858
 Ki 7.67 7.67 21.3 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.82 6.82 153.0 2
Mas-related G-protein coupled receptor member X2
CHEMBL5849
 EC50 4.73 4.73 18620.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.16 nM 9.8 Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membra... 20850307
Delta-type opioid receptor Ki = 0.16 nM 9.8 Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain withou... 22967810
Mu-type opioid receptor Ki = 21.3 nM 7.67 Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes 20850307
Mu-type opioid receptor Ki = 21.3 nM 7.67 Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without c... 22967810
Kappa-type opioid receptor Ki = 153.0 nM 6.82 Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum... 20850307
Kappa-type opioid receptor Ki = 153.0 nM 6.82 Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum 22967810
Mas-related G-protein coupled receptor member X2 EC50 = 18620.87 nM 4.73 Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as... 28288109

Literature References

PubMed DOI Target Context # Activities
34861349 10.1016/j.bmcl.2021.128485 Unchecked 5
32299730 10.1016/j.bmcl.2020.127176 Mus musculus 4
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 4
20850307 10.1016/j.bmcl.2010.08.083 Unchecked 2
20850307 10.1016/j.bmcl.2010.08.083 Mus musculus 2
22967810 10.1016/j.bmc.2012.08.004 Unchecked 2
20850307 10.1016/j.bmcl.2010.08.083 Delta-type opioid receptor 1
20850307 10.1016/j.bmcl.2010.08.083 Kappa-type opioid receptor 1
20850307 10.1016/j.bmcl.2010.08.083 Mu-type opioid receptor 1
22967810 10.1016/j.bmc.2012.08.004 Mu-type opioid receptor 1
22967810 10.1016/j.bmc.2012.08.004 Delta-type opioid receptor 1
22967810 10.1016/j.bmc.2012.08.004 Kappa-type opioid receptor 1
28662966 10.1016/j.bmc.2017.06.026 Trichomonas vaginalis 1
34861349 10.1016/j.bmcl.2021.128485 Opioid receptors; mu/kappa/delta 1
34861349 10.1016/j.bmcl.2021.128485 Mas-related G-protein coupled receptor member X2 1
34861349 10.1016/j.bmcl.2021.128485 Mas-related G-protein coupled receptor member B2 1

Data from ChEMBL 36 via Core Engine