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Compound Detail

CHEMBL3093270

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Clc1ccccc1N1CCN(CCCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093270
Phase Preclinical
Structure Type MOL
InChI Key WGGWRKFUAXNQEF-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

314.9
MW (Da)
4.09
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClN2
MW 314.86
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.41

Activity Summary

Ki 7 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 9.25 9.25 0.6 1
Unchecked
CHEMBL612545
 Ki 8.11 6.725 7.8 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.11 7.11 77.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.39 6.39 409.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.32 6.32 482.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.02 6.02 952.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.56 nM 9.25 Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain after 120 ... 24211020
Unchecked Ki = 7.79 nM 8.11 Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat brain after ... 24211020
D(2) dopamine receptor Ki = 77.0 nM 7.11 Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 1... 24211020
Sodium-dependent serotonin transporter Ki = 409.0 nM 6.39 Displacement of [3H]paroxetine from serotonin transporter in rat brainstem after... 24211020
Sodium-dependent dopamine transporter Ki = 482.0 nM 6.32 Displacement of [3H]WIN 35428 from dopamine transporter in rat striatum after 12... 24211020
5-hydroxytryptamine receptor 2A Ki = 952.0 nM 6.02 Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain after 120 mins b... 24211020
Unchecked Ki = 4600.0 nM 5.34 Binding affinity to rat opioid receptor after 120 mins by radioligand displaceme... 24211020

Literature References

PubMed DOI Target Context # Activities
24211020 10.1016/j.bmcl.2013.09.038 Unchecked 6
24211020 10.1016/j.bmcl.2013.09.038 Sodium-dependent serotonin transporter 1
24211020 10.1016/j.bmcl.2013.09.038 D(2) dopamine receptor 1
24211020 10.1016/j.bmcl.2013.09.038 5-hydroxytryptamine receptor 2A 1
24211020 10.1016/j.bmcl.2013.09.038 Sodium-dependent dopamine transporter 1
24211020 10.1016/j.bmcl.2013.09.038 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine