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Compound Detail

CHEMBL196468

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CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(C#N)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196468
Phase Preclinical
Structure Type MOL
InChI Key DEMWBYUAYXJYOC-NEPJUHHUSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
2.70
ALogP
2
HBA
1
HBD
42.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N3
MW 239.32
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.45

Activity Summary

IC50 9 meas. best 9.44
Ki 4 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.74 9.495 0.2 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 9.44 9.354 0.4 5
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.68 5.68 2100.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.38 5.38 4200.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.34 5.34 4600.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.04 5.04 9200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.18 nM 9.74 In vitro binding inhibition towards human serotonin transporter 16162005
Sodium-dependent serotonin transporter IC50 = 0.36 nM 9.44 Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells 19560923
Sodium-dependent serotonin transporter IC50 = 0.36 nM 9.44 Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells 20034793
Sodium-dependent serotonin transporter IC50 = 0.48 nM 9.32 Inhibition of human SERT 17766113
Sodium-dependent serotonin transporter IC50 = 0.48 nM 9.32 Binding affinity to human SERT 20949929
Sodium-dependent serotonin transporter IC50 = 0.56 nM 9.25 Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane... 23578689
Sodium-dependent serotonin transporter Ki = 0.56 nM 9.25 Binding inhibition towards human serotonin transporter 16162005
Sodium-dependent dopamine transporter Ki = 2100.0 nM 5.68 Binding inhibition towards human dopamine transporter 16162005
Sodium-dependent dopamine transporter IC50 = 4200.0 nM 5.38 Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells 19560923
Sodium-dependent dopamine transporter IC50 = 4200.0 nM 5.38 Displacement of [I125]RTI-55 from human DAT transfected in human HEK293 cells 20034793
Sodium-dependent noradrenaline transporter Ki = 4600.0 nM 5.34 In vitro binding affinity towards human norepinephrine transporter 16162005
Sodium-dependent noradrenaline transporter IC50 = 9200.0 nM 5.04 Displacement of [125I]nisoxetine from human NET expressed in HEK293 cells 19560923
Sodium-dependent noradrenaline transporter IC50 = 9200.0 nM 5.04 Displacement of [125I]nisoxetine from human NET transfected in human HEK293 cell... 20034793

Literature References

PubMed DOI Target Context # Activities
16162005 10.1021/jm0503291 Sodium-dependent serotonin transporter 2
16162005 10.1021/jm0503291 Sodium-dependent dopamine transporter 2
16162005 10.1021/jm0503291 Sodium-dependent noradrenaline transporter 2
19560923 10.1016/j.bmcl.2009.06.026 Unchecked 2
17766113 10.1016/j.bmcl.2007.07.083 Sodium-dependent serotonin transporter 1
19560923 10.1016/j.bmcl.2009.06.026 Sodium-dependent serotonin transporter 1
19560923 10.1016/j.bmcl.2009.06.026 Sodium-dependent dopamine transporter 1
19560923 10.1016/j.bmcl.2009.06.026 Sodium-dependent noradrenaline transporter 1
20034793 10.1016/j.bmcl.2009.12.043 Sodium-dependent serotonin transporter 1
20034793 10.1016/j.bmcl.2009.12.043 Sodium-dependent dopamine transporter 1
20034793 10.1016/j.bmcl.2009.12.043 Sodium-dependent noradrenaline transporter 1
20949929 10.1021/jm100515z Sodium-dependent serotonin transporter 1
23578689 10.1016/j.bmcl.2013.03.045 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine