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Compound Detail

CHEMBL359663

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c1ccc(CN2CCN(CC3COc4ccccc4O3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL359663
Phase Preclinical
Structure Type MOL
InChI Key WEWQIJGSOWZYLM-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
2.64
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O2
MW 324.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.76

Activity Summary

Ki 6 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.81 7.7 15.4 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.8 7.8 15.8 1
Unchecked
CHEMBL612545
 Ki 7.55 7.55 28.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.16 7.16 69.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 15.4 nM 7.81 Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine 15634021
Sigma non-opioid intracellular receptor 1 Ki = 15.85 nM 7.8 Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain m... 26874044
Sigma non-opioid intracellular receptor 1 Ki = 25.6 nM 7.59 Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidin... 15634021
Unchecked Ki = 28.18 nM 7.55 Displacement of [3H]DTG from sigma-2 receptor in guinea pig brain membranes afte... 26874044
5-hydroxytryptamine receptor 1A Ki = 69.4 nM 7.16 Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using... 15634021
5-hydroxytryptamine receptor 1A Ki = 69.18 nM 7.16 Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells af... 26874044

Literature References

PubMed DOI Target Context # Activities
26874044 10.1016/j.ejmech.2016.01.059 Unchecked 4
15634021 10.1021/jm049433t Sigma non-opioid intracellular receptor 1 3
15634021 10.1021/jm049433t D(2) dopamine receptor 2
15634021 10.1021/jm049433t 5-hydroxytryptamine receptor 1A 1
26874044 10.1016/j.ejmech.2016.01.059 Sigma non-opioid intracellular receptor 1 1
26874044 10.1016/j.ejmech.2016.01.059 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine