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Compound Detail

CHEMBL322468

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CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322468
Phase Preclinical
Structure Type MOL
InChI Key SSPWSCFMVXPMNL-RQZCQDPDSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

402.3
MW (Da)
5.09
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.71
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21Cl2NO2
MW 402.32
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.37

Activity Summary

Ki 14 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.49 7.5875 3.2 4
Mu-type opioid receptor
CHEMBL270
 Ki 8.35 8.03 4.5 4
Sigma 2 receptor
CHEMBL613288
 Ki 7.87 7.4867 13.4 3
Delta-type opioid receptor
CHEMBL269
 Ki 6.62 6.6033 240.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 3.2 nM 8.49 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Mu-type opioid receptor Ki = 4.5 nM 8.35 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Mu-type opioid receptor Ki = 6.1 nM 8.21 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Mu-type opioid receptor Ki = 6.1 nM 8.21 Inhibition of radioligand [3H]DAMGO binding to rat brain mu receptor 7932540
Sigma 2 receptor Ki = 13.4 nM 7.87 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Sigma non-opioid intracellular receptor 1 Ki = 32.0 nM 7.5 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Sigma 2 receptor Ki = 35.5 nM 7.45 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Mu-type opioid receptor Ki = 45.1 nM 7.35 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Sigma non-opioid intracellular receptor 1 Ki = 65.3 nM 7.18 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Sigma non-opioid intracellular receptor 1 Ki = 65.3 nM 7.18 Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain 7932540
Sigma 2 receptor Ki = 71.8 nM 7.14 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Delta-type opioid receptor Ki = 240.0 nM 6.62 Ability to inhibit [3H]DADLE binding to rat brain delta receptor 7490727
Delta-type opioid receptor Ki = 240.4 nM 6.62 Inhibition of radioligand [3H]DADLE binding to rat brain delta receptor 7932540
Delta-type opioid receptor Ki = 271.0 nM 6.57 Ability to inhibit [3H]DADLE binding to rat brain delta receptor 7490727

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