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Compound Detail

CHEMBL2107292

KETAZOCINE
🧪 Phase II
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🧪 Phase II
C[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2107292
Name KETAZOCINE
Phase Phase II
Structure Type MOL
InChI Key HQBZLVPZOGIAIQ-SDDDUWNISA-N

Known Names

Ketazocina Ketazocine WIN 34,276 WIN-34276
5
Targets
16
Activities
3
Assay Types
0
PK Parameters
6
Publications
4
Known Names

Molecular Properties

285.4
MW (Da)
2.97
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -azocine
USAN Year 1976

Extended Properties

Molecular Formula C18H23NO2
MW 285.39
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.13

Activity Summary

IC50 6 meas. best 8.25
Ki 6 meas. best 9.0
EC50 4 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 EC50 9.26 9.0 0.6 3
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.0 9.0 1.0 1
Kappa-type opioid receptor
CHEMBL237
 Ki 8.89 8.89 1.3 3
Mu-type opioid receptor
CHEMBL4354
 Ki 8.48 8.48 3.3 1
Kappa-type opioid receptor
CHEMBL237
 IC50 8.25 8.25 5.6 3
Mu-type opioid receptor
CHEMBL233
 IC50 8.08 7.6833 8.4 3
Unchecked
CHEMBL612545
 Ki 7.7 7.7 20.0 1
Mu-type opioid receptor
CHEMBL233
 EC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor EC50 = 0.55 nM 9.26 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Kappa-type opioid receptor EC50 = 0.55 nM 9.26 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Kappa-type opioid receptor Ki = 1.0 nM 9.0 Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain 19027293
Kappa-type opioid receptor Ki = 1.3 nM 8.89 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Kappa-type opioid receptor Ki = 1.3 nM 8.89 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Kappa-type opioid receptor Ki = 1.3 nM 8.89 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Kappa-type opioid receptor EC50 = 3.3 nM 8.48 Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GT... 19027293
Mu-type opioid receptor Ki = 3.3 nM 8.48 Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain 19027293
Kappa-type opioid receptor IC50 = 5.6 nM 8.25 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Kappa-type opioid receptor IC50 = 5.6 nM 8.25 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Kappa-type opioid receptor IC50 = 5.6 nM 8.25 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Mu-type opioid receptor IC50 = 8.4 nM 8.08 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Mu-type opioid receptor IC50 = 8.4 nM 8.08 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Unchecked Ki = 20.0 nM 7.7 Displacement of [3H]Naltrindole form delta opioid receptor in guinea pig brain 19027293
Mu-type opioid receptor EC50 = 21.0 nM 7.68 Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPga... 19027293
Mu-type opioid receptor IC50 = 130.0 nM 6.89 Activity at human cloned mu opioid receptor expressed in CHO cells assessed as i... 19027293

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
19027293 10.1016/j.bmcl.2008.10.134 Unchecked 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
6094812 10.1021/jm00378a021 ADMET 1
19027293 10.1016/j.bmcl.2008.10.134 Opioid receptor (mu and kappa) 1

Data from ChEMBL 36 via Core Engine