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Compound Detail

CHEMBL285250

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CN1CCC2(c3cccc(O)c3)CCCC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285250
Phase Preclinical
Structure Type MOL
InChI Key ZQJGRSYDDMBMPJ-UHFFFAOYSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
2.91
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21NO
MW 231.34
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.73

Activity Summary

Ki 8 meas. best 8.47
IC50 7 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL3041
 Ki 8.47 7.82 3.4 4
Mu-type opioid receptor
CHEMBL270
 IC50 7.68 7.675 20.8 2
Kappa-type opioid receptor
CHEMBL237
 Ki 7.11 6.955 78.0 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.01 6.855 98.0 2
Mu-type opioid receptor
CHEMBL4354
 IC50 6.77 6.48 169.0 2
Delta-type opioid receptor
CHEMBL3222
 IC50 6.25 6.25 557.0 1
Kappa-type opioid receptor
CHEMBL3952
 IC50 6.09 6.065 818.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 3.4 nM 8.47 Binding affinity towards opioid receptor mu 1 1315868
Mu-type opioid receptor Ki = 13.0 nM 7.89 Binding affinity towards opioid receptor mu 1 1315868
Mu-type opioid receptor Ki = 19.0 nM 7.72 Binding affinity towards opioid receptor mu 2 1315868
Mu-type opioid receptor IC50 = 20.8 nM 7.68 Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1. 7739011
Mu-type opioid receptor IC50 = 21.4 nM 7.67 Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1. 7739011
Mu-type opioid receptor Ki = 63.0 nM 7.2 Binding affinity towards opioid receptor mu 2 1315868
Kappa-type opioid receptor Ki = 78.0 nM 7.11 Binding affinity towards Opioid receptor kappa 2 1315868
Kappa-type opioid receptor Ki = 98.0 nM 7.01 Binding affinity towards opioid receptor kappa 1 1315868
Kappa-type opioid receptor Ki = 160.0 nM 6.8 Binding affinity towards opioid receptor kappa 2 1315868
Mu-type opioid receptor IC50 = 169.0 nM 6.77 The opioid activity against the mu-receptor in the isolated guinea pig ileum(GPI... 7739011
Kappa-type opioid receptor Ki = 200.0 nM 6.7 Binding affinity towards opioid receptor kappa 1 1315868
Delta-type opioid receptor IC50 = 557.0 nM 6.25 Opioid activity against delta-receptor of isolated mouse vas deferens(MVD) at 30... 7739011
Mu-type opioid receptor IC50 = 639.0 nM 6.19 The opioid activity against the mu-receptor in the isolated guinea pig ileum(GPI... 7739011
Kappa-type opioid receptor IC50 = 818.6 nM 6.09 Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kapp... 7739011
Kappa-type opioid receptor IC50 = 910.5 nM 6.04 Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kapp... 7739011

Literature References

PubMed DOI Target Context # Activities
1315868 10.1021/jm00087a004 Mus musculus 5
7739011 10.1021/jm00009a013 Mu-type opioid receptor 4
7739011 10.1021/jm00009a013 Delta-type opioid receptor 4
1315868 10.1021/jm00087a004 Mu-type opioid receptor 4
1315868 10.1021/jm00087a004 Kappa-type opioid receptor 4
7739011 10.1021/jm00009a013 Opioid receptors; mu & delta 3
7739011 10.1021/jm00009a013 Kappa-type opioid receptor 2
1315868 10.1021/jm00087a004 Delta-type opioid receptor 2

Data from ChEMBL 36 via Core Engine