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Compound Detail

CHEMBL113621

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Clc1cccc(N2CCN(CCc3ccccc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113621
Phase Preclinical
Structure Type MOL
InChI Key NKMGWZZAFWDLFG-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
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 -1.58

Activity Summary

Ki 8 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 10.4 10.4 0.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 8.19 8.19 6.5 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.98 7.98 10.5 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.28 7.28 53.0 1
Unchecked
CHEMBL612545
 Ki 7.08 6.52 82.3 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.49 6.49 327.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.1 6.1 802.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 0.04 nM 10.4 Displacement of [3H]WIN 35428 from dopamine transporter in rat striatum after 12... 24211020
Sigma non-opioid intracellular receptor 1 Ki = 6.47 nM 8.19 Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain after 120 ... 24211020
Sigma non-opioid intracellular receptor 1 Ki = 10.5 nM 7.98 Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]... 1662725
5-hydroxytryptamine receptor 2A Ki = 53.0 nM 7.28 Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain after 120 mins b... 24211020
Unchecked Ki = 82.31 nM 7.08 Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat brain after ... 24211020
D(2) dopamine receptor Ki = 327.0 nM 6.49 Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 1... 24211020
Sodium-dependent serotonin transporter Ki = 802.0 nM 6.1 Displacement of [3H]paroxetine from serotonin transporter in rat brainstem after... 24211020
Unchecked Ki = 1107.0 nM 5.96 Displacement of [3H]nisoxetine from norepinephrine transporter in rat cerebral c... 24211020

Literature References

PubMed DOI Target Context # Activities
24211020 10.1016/j.bmcl.2013.09.038 Unchecked 6
1662725 10.1021/jm00116a003 Sigma non-opioid intracellular receptor 1 1
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