Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL146659

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146659
Phase Preclinical
Structure Type MOL
InChI Key WWQRFGGUJLZJAY-YBFXNURJSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

367.9
MW (Da)
4.43
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.80
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 C22H22ClNO2
MW 367.88
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.43

Activity Summary

Ki 13 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.51 7.7733 3.1 3
Mu-type opioid receptor
CHEMBL270
 Ki 7.93 7.6267 11.8 3
Sigma 2 receptor
CHEMBL613288
 Ki 7.65 7.34 22.4 3
Delta-type opioid receptor
CHEMBL269
 Ki 6.66 6.5733 217.0 3
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.61 6.61 246.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 3.1 nM 8.51 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Mu-type opioid receptor Ki = 11.8 nM 7.93 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Sigma 2 receptor Ki = 22.4 nM 7.65 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Mu-type opioid receptor Ki = 23.2 nM 7.63 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Sigma non-opioid intracellular receptor 1 Ki = 30.3 nM 7.52 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Sigma 2 receptor Ki = 34.5 nM 7.46 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Mu-type opioid receptor Ki = 47.6 nM 7.32 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Sigma non-opioid intracellular receptor 1 Ki = 51.3 nM 7.29 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Sigma 2 receptor Ki = 123.0 nM 6.91 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Delta-type opioid receptor Ki = 217.0 nM 6.66 Ability to inhibit [3H]DADLE binding to rat brain delta receptor 7490727
Delta-type opioid receptor Ki = 222.0 nM 6.65 Ability to inhibit [3H]DADLE binding to rat brain delta receptor 7490727
Kappa-type opioid receptor Ki = 246.0 nM 6.61 Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1 7490727
Delta-type opioid receptor Ki = 386.0 nM 6.41 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

Data from ChEMBL 36 via Core Engine