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Compound Detail

CHEMBL2021605

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C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2021605
Phase Preclinical
Structure Type MOL
InChI Key LSQSRZOMUOOWDV-NVGVWMPQSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

257.4
MW (Da)
2.94
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23NO
MW 257.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.23

Activity Summary

Ki 12 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.76 7.29 17.2 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.12 7.12 76.0 3
Mu-type opioid receptor
CHEMBL4354
 Ki 6.44 6.44 360.0 3
Delta-type opioid receptor
CHEMBL236
 Ki 5.96 5.96 1100.0 3
Mu-type opioid receptor
CHEMBL270
 Ki 5.91 5.91 1240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 17.2 nM 7.76 Binding affinity against sigma opioid receptor using [3H]pentazocine as radiolig... 1322987
Kappa-type opioid receptor Ki = 76.0 nM 7.12 Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain mem... 11266156
Kappa-type opioid receptor Ki = 76.0 nM 7.12 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Kappa-type opioid receptor Ki = 76.0 nM 7.12 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Unchecked Ki = 153.0 nM 6.82 Binding affinity against PCP receptor using [3H]TCP as radioligand. 1322987
Mu-type opioid receptor Ki = 360.0 nM 6.44 Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membrane... 11266156
Mu-type opioid receptor Ki = 360.0 nM 6.44 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
Mu-type opioid receptor Ki = 360.0 nM 6.44 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Delta-type opioid receptor Ki = 1100.0 nM 5.96 Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain... 11266156
Delta-type opioid receptor Ki = 1100.0 nM 5.96 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107
Delta-type opioid receptor Ki = 1100.0 nM 5.96 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor Ki = 1240.0 nM 5.91 Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand. 1322987

Literature References

PubMed DOI Target Context # Activities
1322987 10.1021/jm00093a014 Unchecked 3
12593663 10.1021/jm020429w Kappa-type opioid receptor 2
10841799 10.1021/jm990968+ Mus musculus 1
11266156 10.1016/s0960-894x(01)00014-2 Mu-type opioid receptor 1
11266156 10.1016/s0960-894x(01)00014-2 Delta-type opioid receptor 1
11266156 10.1016/s0960-894x(01)00014-2 Kappa-type opioid receptor 1
10673107 10.1016/s0960-894x(99)00670-8 Mu-type opioid receptor 1
10673107 10.1016/s0960-894x(99)00670-8 Delta-type opioid receptor 1
10673107 10.1016/s0960-894x(99)00670-8 Kappa-type opioid receptor 1
1322987 10.1021/jm00093a014 Mu-type opioid receptor 1
12593663 10.1021/jm020429w Mu-type opioid receptor 1
12593663 10.1021/jm020429w Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine