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Compound Detail

CHEMBL104042

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Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104042
Phase Preclinical
Structure Type MOL
InChI Key SQZBAUUHDXMUTO-FNHZYXHNSA-N
8
Targets
16
Activities
3
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.31
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.91
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 C19H25NO2
MW 299.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.78

Activity Summary

Ki 13 meas. best 10.1
Kd 2 meas. best 9.66
EC50 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.1 7.99 0.1 2
Kappa-type opioid receptor
CHEMBL237
 Ki 10.0 8.08 0.1 2
Mu-type opioid receptor
CHEMBL233
 Kd 9.66 9.66 0.2 1
Mu-type opioid receptor
CHEMBL4354
 Ki 9.24 9.24 0.6 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.92 8.92 1.2 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.7 8.49 2.0 2
Kappa-type opioid receptor
CHEMBL237
 EC50 8.57 8.57 2.7 1
Delta-type opioid receptor
CHEMBL236
 Kd 7.7 7.7 20.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.68 7.68 21.0 1
Unchecked
CHEMBL612545
 Ki 7.68 6.835 21.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.7 6.55 201.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 0.22 nM Homo sapiens
Ke 20.0 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.08 nM 10.1 Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells 20055417
Kappa-type opioid receptor Ki = 0.1 nM 10.0 Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cell... 20055417
Mu-type opioid receptor Kd = 0.22 nM 9.66 Binding affinity to human mu opioid receptor expressed in CHO cells 20055417
Mu-type opioid receptor Ki = 0.57 nM 9.24 In vivo binding affinity against mu opioid receptor was measured by using labele... 7932535
Kappa-type opioid receptor Ki = 1.2 nM 8.92 In vivo binding affinity against kappa opioid receptor was measured by using lab... 7932535
Delta-type opioid receptor Ki = 2.0 nM 8.7 Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cell... 20055417
Kappa-type opioid receptor EC50 = 2.7 nM 8.57 Partial agonist activity at human kappa opioid receptor expressed in CHO cells a... 24144240
Delta-type opioid receptor Ki = 5.3 nM 8.28 In vivo binding affinity against delta Opioid receptor was measured by using lab... 7932535
Delta-type opioid receptor Kd = 20.0 nM 7.7 Binding affinity to human delta opioid receptor expressed in CHO cells 20055417
Sigma non-opioid intracellular receptor 1 Ki = 21.0 nM 7.68 In vivo binding affinity against sigma Opioid receptor was measured by using lab... 7932535
Unchecked Ki = 21.0 nM 7.68 Binding affinity to sigma receptor 20055417
Sigma non-opioid intracellular receptor 1 Ki = 201.0 nM 6.7 Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate 20055417
Sigma non-opioid intracellular receptor 1 Ki = 399.0 nM 6.4 Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate 20055417
Kappa-type opioid receptor Ki = 699.0 nM 6.16 Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cell... 20055417
Unchecked Ki = 1030.0 nM 5.99 Displacement of [3H]di-O-tolyguanidine from sigma2 receptor in rat brain homogen... 20055417
Mu-type opioid receptor Ki = 1330.0 nM 5.88 Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells 20055417

Literature References

PubMed DOI Target Context # Activities
20055417 10.1021/jm901503e Unchecked 8
20055417 10.1021/jm901503e Kappa-type opioid receptor 4
20055417 10.1021/jm901503e Mu-type opioid receptor 4
20055417 10.1021/jm901503e Delta-type opioid receptor 4
7932535 10.1021/jm00045a017 Mus musculus 2
20055417 10.1021/jm901503e Sigma non-opioid intracellular receptor 1 2
24144240 10.1021/jm4012214 Kappa-type opioid receptor 2
7932535 10.1021/jm00045a017 Mu-type opioid receptor 1
7932535 10.1021/jm00045a017 Kappa-type opioid receptor 1
7932535 10.1021/jm00045a017 Delta-type opioid receptor 1
7932535 10.1021/jm00045a017 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine