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Compound Detail

CHEMBL316632

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C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316632
Phase Preclinical
Structure Type MOL
InChI Key ZQHYKVKNPWDQSL-KNXBSLHKSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

321.5
MW (Da)
4.16
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.92
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 C22H27NO
MW 321.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.08

Activity Summary

Ki 9 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.7 8.455 0.2 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 9.7 8.3925 0.2 4
Mu-type opioid receptor
CHEMBL233
 Ki 7.21 7.21 61.7 1
Unchecked
CHEMBL612545
 Ki 7.21 6.47 61.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.2 nM 9.7 Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand. 1322987
Sigma non-opioid intracellular receptor 1 Ki = 0.2 nM 9.7 Displacement of [3H]-(+)-pentazocin from sigma1 receptor in guinea pig brain P2 ... 27721146
Sigma non-opioid intracellular receptor 1 Ki = 0.2 nM 9.7 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 35961067
Unchecked Ki = 61.7 nM 7.21 Binding affinity against sigma opioid receptor using [3H]pentazocine as radiolig... 1322987
Mu-type opioid receptor Ki = 61.7 nM 7.21 Displacement of [3H] DAMGO from mu opioid receptor in Sprague-Dawley rat whole b... 27721146
Mu-type opioid receptor Ki = 61.7 nM 7.21 Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes inc... 35961067
Sigma non-opioid intracellular receptor 1 Ki = 80.0 nM 7.1 Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes afte... 27721146
Sigma non-opioid intracellular receptor 1 Ki = 85.0 nM 7.07 Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes afte... 27721146
Unchecked Ki = 1880.0 nM 5.73 Binding affinity against PCP receptor using [3H]TCP as radioligand. 1322987

Literature References

PubMed DOI Target Context # Activities
27721146 10.1016/j.ejmech.2016.09.077 Mus musculus 8
27721146 10.1016/j.ejmech.2016.09.077 Sigma non-opioid intracellular receptor 1 4
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 4
1322987 10.1021/jm00093a014 Unchecked 3
1322987 10.1021/jm00093a014 Mu-type opioid receptor 1
27721146 10.1016/j.ejmech.2016.09.077 Mu-type opioid receptor 1
35961067 10.1016/j.ejmech.2022.114649 Sigma non-opioid intracellular receptor 1 1
35961067 10.1016/j.ejmech.2022.114649 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine