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Compound Detail

CHEMBL552167

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

Basic Information

ChEMBL ID CHEMBL552167
Phase Preclinical
Structure Type MOL
InChI Key RXJIAQGHWRMBEZ-KGLIPLIRSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

267.4
MW (Da)
3.48
ALogP
2
HBA
1
HBD
42.8
PSA (Ų)
0.92
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 C17H21N3
MW 267.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.54

Activity Summary

IC50 8 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 9.89 9.79 0.1 4
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.16 6.16 690.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.1 5.1 7900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 0.13 nM 9.89 Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells 19560923
Sodium-dependent serotonin transporter IC50 = 0.13 nM 9.89 Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells 20034793
Sodium-dependent serotonin transporter IC50 = 0.13 nM 9.89 Binding affinity to human SERT 20949929
Sodium-dependent serotonin transporter IC50 = 0.32 nM 9.49 Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells 19560923
Sodium-dependent dopamine transporter IC50 = 690.0 nM 6.16 Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells 19560923
Sodium-dependent dopamine transporter IC50 = 690.0 nM 6.16 Displacement of [I125]RTI-55 from human DAT transfected in human HEK293 cells 20034793
Sodium-dependent noradrenaline transporter IC50 = 7900.0 nM 5.1 Displacement of [125I]nisoxetine from human NET expressed in HEK293 cells 19560923
Sodium-dependent noradrenaline transporter IC50 = 7900.0 nM 5.1 Displacement of [125I]nisoxetine from human NET transfected in human HEK293 cell... 20034793

Literature References

PubMed DOI Target Context # Activities
19560923 10.1016/j.bmcl.2009.06.026 Rattus norvegicus 3
19560923 10.1016/j.bmcl.2009.06.026 Sodium-dependent serotonin transporter 2
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

Data from ChEMBL 36 via Core Engine