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Compound Detail

CHEMBL145867

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c1ccc(CCCN2CCN(c3ccccn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145867
Phase Preclinical
Structure Type MOL
InChI Key QCVDHRLSVUSYNT-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
2.84
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.84
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 C18H23N3
MW 281.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.76

Activity Summary

Ki 9 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.31 8.31 4.9 2
Sigma 2 receptor
CHEMBL613288
 Ki 8.31 8.31 4.9 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.09 7.0833 82.0 3
D(2) dopamine receptor
CHEMBL339
 Ki 6.03 6.03 940.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.91 5.91 1238.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.04 5.04 9148.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma 2 receptor Ki = 4.91 nM 8.31 Binding affinity for sigma-2 receptor by displacing [3H]DTG in presence of dextr... 11814827
Unchecked Ki = 4.91 nM 8.31 Displacement of [3H]di-O-tolylguanidine from rat brain membrane sigma 2 receptor... 20338757
Unchecked Ki = 4.9 nM 8.31 Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat brain after ... 24211020
Sigma non-opioid intracellular receptor 1 Ki = 82.0 nM 7.09 Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain after 120 ... 24211020
Sigma non-opioid intracellular receptor 1 Ki = 82.9 nM 7.08 Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine 11814827
Sigma non-opioid intracellular receptor 1 Ki = 82.9 nM 7.08 Displacement of [3H](+)-pentazocine from rat brain membrane sigma 1receptor afte... 20338757
D(2) dopamine receptor Ki = 940.0 nM 6.03 Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 1... 24211020
5-hydroxytryptamine receptor 2A Ki = 1238.0 nM 5.91 Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain after 120 mins b... 24211020
Sodium-dependent dopamine transporter Ki = 9148.0 nM 5.04 Displacement of [3H]WIN 35428 from dopamine transporter in rat striatum after 12... 24211020

Literature References

PubMed DOI Target Context # Activities
24211020 10.1016/j.bmcl.2013.09.038 Unchecked 6
20338757 10.1016/j.bmcl.2010.02.087 Unchecked 2
11814827 10.1016/s0960-894x(01)00788-0 Sigma non-opioid intracellular receptor 1 1
11814827 10.1016/s0960-894x(01)00788-0 Sigma 2 receptor 1
20338757 10.1016/j.bmcl.2010.02.087 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