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Compound Detail

CHEMBL257661

METAZOCINE
🧪 Phase II
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🧪 Phase II
C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257661
Name METAZOCINE
Phase Phase II
Structure Type MOL
InChI Key YGSVZRIZCHZUHB-NZVBXONLSA-N

Known Names

IDS-NM-001 Metazocina Metazocine Methobenzmorphan
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
12
Publications
4
Known Names

Molecular Properties

231.3
MW (Da)
2.55
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product
USAN Stem -azocine

Extended Properties

Molecular Formula C15H21NO
MW 231.34
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 1.87

Activity Summary

Ki 4 meas. best 8.42
EC50 2 meas. best 7.4
IC50 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 8.42 8.42 3.8 1
Kappa-type opioid receptor
CHEMBL237
 Ki 8.0 8.0 9.9 1
Mu-type opioid receptor
CHEMBL233
 EC50 7.4 7.4 40.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 7.03 7.03 94.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 6.92 6.92 120.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.85 6.85 140.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 3.8 nM 8.42 Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells 19027293
Kappa-type opioid receptor Ki = 9.9 nM 8.0 Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... 19027293
Mu-type opioid receptor EC50 = 40.0 nM 7.4 Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPga... 19027293
Mu-type opioid receptor IC50 = 94.0 nM 7.03 Mu opioid receptor agonist activity as inhibition of electrically stimulated mys... 7154002
Kappa-type opioid receptor EC50 = 120.0 nM 6.92 Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GT... 19027293
Delta-type opioid receptor Ki = 140.0 nM 6.85 Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CH... 19027293
Sigma non-opioid intracellular receptor 1 Ki = 2100.0 nM 5.68 Binding affinity measured on Sigma receptor type 1 from guinea pig brain membran... 7636860

Literature References

PubMed DOI Target Context # Activities
19027293 10.1016/j.bmcl.2008.10.134 Mu-type opioid receptor 5
19027293 10.1016/j.bmcl.2008.10.134 Kappa-type opioid receptor 5
17962026 10.1016/j.bmc.2007.10.030 Mus musculus 4
7154002 10.1021/jm00354a006 Mu-type opioid receptor 2
2831361 10.1021/jm00398a007 Mu-type opioid receptor 2
19027293 10.1016/j.bmcl.2008.10.134 Unchecked 2
7636860 10.1021/jm00015a022 Sigma non-opioid intracellular receptor 1 1
2999399 10.1021/jm00149a020 Mus musculus 1
2831361 10.1021/jm00398a007 No relevant target 1
19027293 10.1016/j.bmcl.2008.10.134 Delta-type opioid receptor 1
16135 10.1021/jm00215a013 Mus musculus 1
16135 10.1021/jm00215a013 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine