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Compound Detail

CHEMBL279968

ETHYLKETOCYCLAZOCINE
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CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279968
Name ETHYLKETOCYCLAZOCINE
Phase Preclinical
Structure Type MOL
InChI Key SEJUQQOPVAUETF-BKBNBNODSA-N
8
Targets
32
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.36
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H25NO2
MW 299.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.91

Activity Summary

Ki 26 meas. best 9.77
IC50 4 meas. best 9.3
EC50 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.77 9.0456 0.2 9
Unchecked
CHEMBL612545
 IC50 9.3 9.3 0.5 1
Mu-type opioid receptor
CHEMBL4354
 Ki 9.14 8.7856 0.7 9
Delta-type opioid receptor
CHEMBL236
 Ki 8.96 8.2088 1.1 8
Kappa-type opioid receptor
CHEMBL237
 EC50 8.96 8.96 1.1 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.26 8.26 5.5 1
Opioid receptors; mu/kappa/delta
CHEMBL2095181
 IC50 8.23 8.23 5.9 1
Opioid receptor
CHEMBL2094129
 IC50 8.08 8.08 8.4 1
Kappa-type opioid receptor
CHEMBL237
 IC50 7.33 7.33 47.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.17 nM 9.77 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Unchecked IC50 = 0.5 nM 9.3 In vitro inhibitory activity against opioid receptor in Guinea pig ileum 1310115
Kappa-type opioid receptor Ki = 0.57 nM 9.24 Binding affinity for the Opioid receptor kappa 1 2832603
Kappa-type opioid receptor Ki = 0.62 nM 9.21 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Kappa-type opioid receptor Ki = 0.62 nM 9.21 Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-6959... 12749896
Kappa-type opioid receptor Ki = 0.62 nM 9.21 Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radiolig... 14695830
Kappa-type opioid receptor Ki = 0.62 nM 9.21 Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain mem... 11266156
Kappa-type opioid receptor Ki = 0.62 nM 9.21 Binding affinity towards Opioid receptor kappa 1 by displacing the radioligand [... 10633042
Kappa-type opioid receptor Ki = 0.62 nM 9.21 Binding affinity towards Opioid receptor kappa 1 in guinea pig brain membranes u... 11591513
Mu-type opioid receptor Ki = 0.73 nM 9.14 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Mu-type opioid receptor Ki = 0.78 nM 9.11 Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membrane... 11266156
Mu-type opioid receptor Ki = 0.78 nM 9.11 Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in ... 14695830
Mu-type opioid receptor Ki = 0.78 nM 9.11 Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as r... 12749896
Mu-type opioid receptor Ki = 0.78 nM 9.11 Binding affinity towards Opioid receptor mu 1 by displacing the radioligand [3H]... 10633042
Mu-type opioid receptor Ki = 0.78 nM 9.11 Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes usin... 11591513
Mu-type opioid receptor Ki = 0.78 nM 9.11 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Delta-type opioid receptor Ki = 1.1 nM 8.96 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
Kappa-type opioid receptor EC50 = 1.1 nM 8.96 Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid re... 12593663
Mu-type opioid receptor Ki = 1.7 nM 8.77 Binding affinity for the Opioid receptor mu 1 2832603
Delta-type opioid receptor Ki = 3.4 nM 8.47 Binding affinity towards Opioid receptor delta 1 by displacing the radioligand [... 10633042

Literature References

PubMed DOI Target Context # Activities
12593663 10.1021/jm020429w Kappa-type opioid receptor 8
12593663 10.1021/jm020429w Mu-type opioid receptor 5
12593663 10.1021/jm020429w Delta-type opioid receptor 3
2832603 10.1021/jm00399a025 Rattus norvegicus 2
6313921 10.1021/jm00365a017 Kappa-type opioid receptor 2
1310115 10.1021/jm00079a005 Mu-type opioid receptor 1
14695830 10.1021/jm0304156 Opioid receptors; mu & delta 1
14695830 10.1021/jm0304156 Kappa-type opioid receptor 1
14695830 10.1021/jm0304156 Mu-type opioid receptor 1
6313921 10.1021/jm00365a017 Rattus norvegicus 1
6313921 10.1021/jm00365a017 Opioid receptor 1
1310115 10.1021/jm00079a005 Kappa-type opioid receptor 1
12749896 10.1016/s0960-894x(03)00295-6 Mu-type opioid receptor 1
1310115 10.1021/jm00079a005 Unchecked 1
1310115 10.1021/jm00079a005 Opioid receptors; mu/kappa/delta 1
1310115 10.1021/jm00079a005 Mus musculus 1
2832603 10.1021/jm00399a025 Opioid receptors; mu & kappa 1
2832603 10.1021/jm00399a025 Mu-type opioid receptor 1
2832603 10.1021/jm00399a025 Kappa-type opioid receptor 1
12749896 10.1016/s0960-894x(03)00295-6 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine