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Compound Detail

CHEMBL227179

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CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccccc3)s1)[C@@H](c1ccc(Cl)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227179
Phase Preclinical
Structure Type MOL
InChI Key WEUZYHQNGQDGAB-HIUFNZKISA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

395.0
MW (Da)
6.20
ALogP
3
HBA
0
HBD
16.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN2S
MW 394.97
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.32

Activity Summary

IC50 4 meas. best 8.24
Ki 4 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.24 8.24 5.7 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.75 7.75 18.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.8 6.8 158.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.12 6.12 750.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.74 5.74 1840.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.57 5.57 2710.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.57 5.57 2670.0 1
Norepinephrine transporter
CHEMBL304
 Ki 5.07 5.07 8560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 5.7 nM 8.24 Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain 17602602
Sodium-dependent dopamine transporter Ki = 18.0 nM 7.75 Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins 17602602
Sodium-dependent dopamine transporter IC50 = 158.0 nM 6.8 Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake 17602602
Sodium-dependent noradrenaline transporter IC50 = 750.0 nM 6.12 Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake 17602602
Sodium-dependent noradrenaline transporter Ki = 1840.0 nM 5.74 Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins 17602602
Sodium-dependent serotonin transporter IC50 = 2710.0 nM 5.57 Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake 17602602
Sodium-dependent serotonin transporter Ki = 2670.0 nM 5.57 Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 min... 17602602
Norepinephrine transporter Ki = 8560.0 nM 5.07 Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain 17602602

Literature References

PubMed DOI Target Context # Activities
17602602 10.1021/jm0703035 Sodium-dependent dopamine transporter 3
17602602 10.1021/jm0703035 Sodium-dependent serotonin transporter 3
17602602 10.1021/jm0703035 Sodium-dependent noradrenaline transporter 2
17602602 10.1021/jm0703035 Norepinephrine transporter 1

Data from ChEMBL 36 via Core Engine