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Compound Detail

CHEMBL425617

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CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425617
Phase Preclinical
Structure Type MOL
InChI Key IKYXUFYHDWVXST-OWHMEISOSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

321.5
MW (Da)
4.68
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.86
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 C22H27NO
MW 321.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.71

Activity Summary

Ki 8 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.36 6.715 44.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.36 6.715 44.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.77 5.77 1700.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.38 5.38 4190.0 1
Synaptic vesicular amine transporter
CHEMBL1893
 Ki 5.29 5.29 5160.0 1
Synaptic vesicular amine transporter
CHEMBL4828
 Ki 5.29 5.29 5160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 44.0 nM 7.36 Inhibition of [3H]5-HT uptake at SERT in rat hippocampal synaptosomes 16905316
Sodium-dependent dopamine transporter Ki = 44.0 nM 7.36 Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid ... 20036131
Sodium-dependent dopamine transporter Ki = 860.0 nM 6.07 Inhibition of [3H]DA uptake at DAT in rat striatal synaptosomes 16905316
Sodium-dependent serotonin transporter Ki = 860.0 nM 6.07 Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by li... 20036131
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1700.0 nM 5.77 Inhibition of [3H]MLA binding to alpha-7 nAChR in rat brain membrane 16905316
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 4190.0 nM 5.38 Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane 16905316
Synaptic vesicular amine transporter Ki = 5160.0 nM 5.29 Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membrane 16905316
Synaptic vesicular amine transporter Ki = 5160.0 nM 5.29 Binding affinity to VMAT2 receptor 20036131

Literature References

PubMed DOI Target Context # Activities
16905316 10.1016/j.bmcl.2006.07.070 Synaptic vesicular amine transporter 1
16905316 10.1016/j.bmcl.2006.07.070 Neuronal acetylcholine receptor; alpha4/beta2 1
16905316 10.1016/j.bmcl.2006.07.070 Neuronal acetylcholine receptor subunit alpha-7 1
16905316 10.1016/j.bmcl.2006.07.070 Sodium-dependent dopamine transporter 1
16905316 10.1016/j.bmcl.2006.07.070 Sodium-dependent serotonin transporter 1
16905316 10.1016/j.bmcl.2006.07.070 Monoamine transporters; serotonin & dopamine 1
16905316 10.1016/j.bmcl.2006.07.070 Unchecked 1
20036131 10.1016/j.bmc.2009.12.002 Synaptic vesicular amine transporter 1
20036131 10.1016/j.bmc.2009.12.002 Sodium-dependent serotonin transporter 1
20036131 10.1016/j.bmc.2009.12.002 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine