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Compound Detail

CHEMBL3093269

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Clc1ccc(N2CCN(CCc3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093269
Phase Preclinical
Structure Type MOL
InChI Key DGNMYXGLQJVLLI-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

300.8
MW (Da)
3.70
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.85
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 C18H21ClN2
MW 300.83
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.49

Activity Summary

Ki 6 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 8.73 8.73 1.9 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 Ki 7.48 7.48 33.3 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.43 6.43 372.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.29 6.29 518.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.08 6.08 834.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.85 nM 8.73 Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain after 120 ... 24211020
Sodium-dependent dopamine transporter Ki = 6.0 nM 8.22 Displacement of [3H]WIN 35428 from dopamine transporter in rat striatum after 12... 24211020
Unchecked Ki = 33.3 nM 7.48 Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat brain after ... 24211020
Sodium-dependent serotonin transporter Ki = 372.0 nM 6.43 Displacement of [3H]paroxetine from serotonin transporter in rat brainstem after... 24211020
5-hydroxytryptamine receptor 2A Ki = 518.0 nM 6.29 Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain after 120 mins b... 24211020
D(2) dopamine receptor Ki = 834.0 nM 6.08 Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 1... 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