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Compound Detail

CHEMBL390743

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CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390743
Phase Preclinical
Structure Type MOL
InChI Key ZPAUAFZKIQYYOJ-HIUFNZKISA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

413.0
MW (Da)
6.34
ALogP
3
HBA
0
HBD
16.1
PSA (Ų)
0.50
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 C23H22ClFN2S
MW 412.96
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.57

Activity Summary

IC50 4 meas. best 8.22
Ki 4 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.22 8.22 6.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.92 7.92 12.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.52 7.52 30.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.43 6.43 371.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.18 6.18 653.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.16 6.16 690.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.0 6.0 1010.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 6.0 nM 8.22 Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain 17602602
Sodium-dependent dopamine transporter Ki = 12.0 nM 7.92 Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins 17602602
Sodium-dependent dopamine transporter IC50 = 30.0 nM 7.52 Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake 17602602
Sodium-dependent serotonin transporter Ki = 371.0 nM 6.43 Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain 17602602
Sodium-dependent serotonin transporter Ki = 653.0 nM 6.18 Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 min... 17602602
Sodium-dependent noradrenaline transporter IC50 = 690.0 nM 6.16 Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake 17602602
Sodium-dependent serotonin transporter IC50 = 1010.0 nM 6.0 Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake 17602602
Sodium-dependent noradrenaline transporter Ki = 1700.0 nM 5.77 Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins 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