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Compound Detail

CHEMBL138083

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c1ccc(CN2CCC3(CC2)OCCc2ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138083
Phase Preclinical
Structure Type MOL
InChI Key XEDYSHNIVSNKMV-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
3.75
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.84
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 C20H23NO
MW 293.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.43

Activity Summary

Ki 7 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 9.16 9.16 0.7 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 9.16 9.16 0.7 3
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.0 7.0 99.7 1
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.0 7.0 99.7 1
Unchecked
CHEMBL612545
 Ki 7.0 7.0 99.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.69 nM 9.16 Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-p... 11784148
Sigma non-opioid intracellular receptor 1 Ki = 0.69 nM 9.16 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain c... 24913984
Sigma non-opioid intracellular receptor 1 Ki = 0.69 nM 9.16 Displacement of [3H](+)-pentazocine from sigma 1 receptor in Dunkin Hartley guin... 30939014
Sigma non-opioid intracellular receptor 1 Ki = 0.69 nM 9.16 Displacement of [3H]-pentazocine from guinea pig brain sigma 1 receptor incubate... 34046612
Sigma non-opioid intracellular receptor 1 Ki = 99.7 nM 7.0 Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguani... 11784148
Unchecked Ki = 99.7 nM 7.0 Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes in presence... 24913984
Sigma intracellular receptor 2 Ki = 99.7 nM 7.0 Displacement of [3H]-DTG from Sprague-Dawley rat liver sigma 2 receptor incubate... 34046612

Literature References

PubMed DOI Target Context # Activities
11784148 10.1021/jm010992z Sigma non-opioid intracellular receptor 1 3
24913984 10.1016/j.bmc.2014.05.033 Unchecked 2
24913984 10.1016/j.bmc.2014.05.033 Sigma non-opioid intracellular receptor 1 1
30939014 10.1021/acs.jmedchem.9b00449 Sigma non-opioid intracellular receptor 1 1
34046612 10.1039/d0md00307g Sigma intracellular receptor 2 1
34046612 10.1039/d0md00307g Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine