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Compound Detail

CHEMBL110319

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CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110319
Phase Preclinical
Structure Type MOL
InChI Key YVMTWTZIAIUURI-XDHOZWIPSA-N
6
Targets
18
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.78
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.85
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 C22H23NO2
MW 333.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.77

Activity Summary

Ki 18 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.89 8.045 1.3 4
Sigma 2 receptor
CHEMBL613288
 Ki 7.78 7.34 16.5 3
Mu-type opioid receptor
CHEMBL270
 Ki 7.47 7.1925 33.9 4
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.24 6.1225 576.0 4
Delta-type opioid receptor
CHEMBL269
 Ki 6.13 5.915 735.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 4.84 4.84 14400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.3 nM 8.89 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Sigma non-opioid intracellular receptor 1 Ki = 9.4 nM 8.03 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Sigma 2 receptor Ki = 16.5 nM 7.78 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Sigma non-opioid intracellular receptor 1 Ki = 23.3 nM 7.63 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Sigma non-opioid intracellular receptor 1 Ki = 23.3 nM 7.63 Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain 7932540
Mu-type opioid receptor Ki = 33.9 nM 7.47 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Mu-type opioid receptor Ki = 33.9 nM 7.47 Inhibition of radioligand [3H]DAMGO binding to rat brain mu receptor 7932540
Sigma 2 receptor Ki = 37.0 nM 7.43 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Mu-type opioid receptor Ki = 37.6 nM 7.42 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Sigma 2 receptor Ki = 154.0 nM 6.81 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Mu-type opioid receptor Ki = 392.0 nM 6.41 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Kappa-type opioid receptor Ki = 576.0 nM 6.24 Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1 7490727
Kappa-type opioid receptor Ki = 576.0 nM 6.24 Inhibition of radioligand [3H]U-69593 binding to kappa 1 receptor of guinea pig ... 7932540
Delta-type opioid receptor Ki = 735.0 nM 6.13 Ability to inhibit [3H]DADLE binding to rat brain delta receptor 7490727
Kappa-type opioid receptor Ki = 889.0 nM 6.05 Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1 7490727
Kappa-type opioid receptor Ki = 1091.0 nM 5.96 Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1 7490727
Delta-type opioid receptor Ki = 1989.0 nM 5.7 Ability to inhibit [3H]DADLE binding to rat brain delta receptor 7490727
Muscarinic acetylcholine receptor Ki = 14400.0 nM 4.84 Inhibition of radioligand [3H]NMS binding to muscarinic receptor of rat brain 7932540

Literature References

PubMed DOI Target Context # Activities
7490727 10.1021/jm00024a005 Sigma 2 receptor 6
7490727 10.1021/jm00024a005 Sigma non-opioid intracellular receptor 1 3
7490727 10.1021/jm00024a005 Mu-type opioid receptor 3
7490727 10.1021/jm00024a005 Delta-type opioid receptor 3
7490727 10.1021/jm00024a005 Kappa-type opioid receptor 3
7932540 10.1021/jm00045a022 Sigma non-opioid intracellular receptor 1 1
7932540 10.1021/jm00045a022 Glutamate NMDA receptor 1
7932540 10.1021/jm00045a022 Muscarinic acetylcholine receptor 1
7932540 10.1021/jm00045a022 Mu-type opioid receptor 1
7932540 10.1021/jm00045a022 Delta-type opioid receptor 1
7932540 10.1021/jm00045a022 Kappa-type opioid receptor 1
7932540 10.1021/jm00045a022 Unchecked 1

Data from ChEMBL 36 via Core Engine