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Compound Detail

CHEMBL234706

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CN(C)[C@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234706
Phase Preclinical
Structure Type MOL
InChI Key RSNYUBDIPFPZKJ-AWEZNQCLSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
3.54
ALogP
2
HBA
1
HBD
42.8
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3
MW 265.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.55

Activity Summary

IC50 10 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 9.4 9.205 0.4 4
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.54 6.54 290.0 3
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.41 6.41 390.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 0.4 nM 9.4 Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells 17391962
Sodium-dependent serotonin transporter IC50 = 0.72 nM 9.14 Displacement of [3H]citalopram from human SERT expressed in HEK293 cells 17391962
Sodium-dependent serotonin transporter IC50 = 0.72 nM 9.14 Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells 19560923
Sodium-dependent serotonin transporter IC50 = 0.72 nM 9.14 Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells 20034793
Sodium-dependent dopamine transporter IC50 = 290.0 nM 6.54 Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells 17391962
Sodium-dependent dopamine transporter IC50 = 290.0 nM 6.54 Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells 19560923
Sodium-dependent dopamine transporter IC50 = 290.0 nM 6.54 Displacement of [I125]RTI-55 from human DAT transfected in human HEK293 cells 20034793
Sodium-dependent noradrenaline transporter IC50 = 390.0 nM 6.41 Displacement of [125I]Nisoxetine from human NET expressed in HEK293 cells 17391962
Sodium-dependent noradrenaline transporter IC50 = 390.0 nM 6.41 Displacement of [125I]nisoxetine from human NET expressed in HEK293 cells 19560923
Sodium-dependent noradrenaline transporter IC50 = 390.0 nM 6.41 Displacement of [125I]nisoxetine from human NET transfected in human HEK293 cell... 20034793

Literature References

PubMed DOI Target Context # Activities
17391962 10.1016/j.bmcl.2007.03.040 Sodium-dependent serotonin transporter 2
19560923 10.1016/j.bmcl.2009.06.026 Unchecked 2
17391962 10.1016/j.bmcl.2007.03.040 Sodium-dependent dopamine transporter 1
17391962 10.1016/j.bmcl.2007.03.040 Sodium-dependent noradrenaline 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

Data from ChEMBL 36 via Core Engine