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Compound Detail

CHEMBL1902981

EPERISONE
🧪 Phase III
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🧪 Phase III
CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1902981
Name EPERISONE
Phase Phase III
Structure Type MOL
InChI Key SQUNAWUMZGQQJD-UHFFFAOYSA-N

Known Names

Eperisona Eperisone
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
2
Known Names
2
Indications

Molecular Properties

259.4
MW (Da)
3.55
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product

Extended Properties

Molecular Formula C17H25NO
MW 259.39
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.71

Indications

Back Pain Low Back Pain

ATC Classification

M03BX09
eperisone
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: MUSCLE RELAXANTS

Activity Summary

IC50 5 meas. best 8.39
Ki 4 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.77 8.77 1.7 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 8.39 8.39 4.1 1
Unchecked
CHEMBL612545
 Ki 6.18 6.18 655.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.08 6.08 831.0 1
Unchecked
CHEMBL612545
 IC50 5.97 5.97 1064.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.86 5.86 1385.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 5.63 5.63 2338.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 IC50 5.52 5.52 3034.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.31 5.31 4903.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.704 nM 8.77 DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol) -
Sigma non-opioid intracellular receptor 1 IC50 = 4.055 nM 8.39 DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol) -
Unchecked Ki = 655.0 nM 6.18 DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil) -
Muscarinic acetylcholine receptor M2 Ki = 831.0 nM 6.08 DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine) -
Unchecked IC50 = 1064.0 nM 5.97 DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil) -
Alpha-2B adrenergic receptor Ki = 1385.0 nM 5.86 DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscin... -
Muscarinic acetylcholine receptor M2 IC50 = 2338.0 nM 5.63 DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine) -
Alpha-2B adrenergic receptor IC50 = 3034.0 nM 5.52 DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscin... -
Cytochrome P450 2D6 IC50 = 4903.4 nM 5.31 DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 377
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 3
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Beta-2 adrenergic receptor 1
37468498 10.1038/s41467-023-40064-9 Neuronal acetylcholine receptor subunit alpha-4 1
37468498 10.1038/s41467-023-40064-9 Kappa-type opioid receptor 1
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2C 1
37468498 10.1038/s41467-023-40064-9 Adenosine receptor A1 1
37468498 10.1038/s41467-023-40064-9 Glutamate receptor ionotropic, NMDA 1 1
37468498 10.1038/s41467-023-40064-9 Voltage-dependent L-type calcium channel subunit alpha-1C 1
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M3 1
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37468498 10.1038/s41467-023-40064-9 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine