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Compound Detail

CHEMBL94350

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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 CHEMBL94350
Phase Preclinical
Structure Type MOL
InChI Key ZQHYKVKNPWDQSL-XGRCMKMKSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
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 11 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.42 7.944 3.8 5
Mu-type opioid receptor
CHEMBL233
 Ki 8.41 8.41 3.9 1
Mu-type opioid receptor
CHEMBL270
 Ki 8.41 7.835 3.9 2
Unchecked
CHEMBL612545
 Ki 8.41 8.41 3.9 1
Delta-type opioid receptor
CHEMBL269
 Ki 6.91 6.91 123.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.76 6.76 175.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 3.8 nM 8.42 Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes afte... 27721146
Unchecked Ki = 3.9 nM 8.41 Binding affinity against sigma opioid receptor using [3H]pentazocine as radiolig... 1322987
Sigma non-opioid intracellular receptor 1 Ki = 3.9 nM 8.41 Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes afte... 27721146
Mu-type opioid receptor Ki = 3.9 nM 8.41 Displacement of [3H] DAMGO from mu opioid receptor in Sprague-Dawley rat whole b... 27721146
Mu-type opioid receptor Ki = 3.9 nM 8.41 Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes inc... 35961067
Sigma non-opioid intracellular receptor 1 Ki = 4.3 nM 8.37 Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes afte... 27721146
Mu-type opioid receptor Ki = 55.0 nM 7.26 Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand. 1322987
Sigma non-opioid intracellular receptor 1 Ki = 55.0 nM 7.26 Displacement of [3H]-(+)-pentazocin from sigma1 receptor in guinea pig brain P2 ... 27721146
Sigma non-opioid intracellular receptor 1 Ki = 55.0 nM 7.26 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 35961067
Delta-type opioid receptor Ki = 123.0 nM 6.91 Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain... 27721146
Kappa-type opioid receptor Ki = 175.0 nM 6.76 Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membr... 27721146

Literature References

PubMed DOI Target Context # Activities
27721146 10.1016/j.ejmech.2016.09.077 Sigma non-opioid intracellular receptor 1 5
27721146 10.1016/j.ejmech.2016.09.077 Mus musculus 4
1322987 10.1021/jm00093a014 Unchecked 3
1322987 10.1021/jm00093a014 Mu-type opioid receptor 1
27721146 10.1016/j.ejmech.2016.09.077 Kappa-type opioid receptor 1
27721146 10.1016/j.ejmech.2016.09.077 Delta-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