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Compound Detail

CHEMBL229381

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Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)cc4)s2)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229381
Phase Preclinical
Structure Type MOL
InChI Key CACJYDSRIOGEJW-GNXKAVGDSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.0
MW (Da)
6.51
ALogP
3
HBA
0
HBD
16.1
PSA (Ų)
0.49
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 C24H25ClN2S
MW 409.00
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.39

Activity Summary

IC50 4 meas. best 7.66
Ki 4 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.66 7.66 22.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.67 6.67 212.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.42 6.42 377.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.4 6.4 400.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.96 5.96 1110.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.93 5.93 1170.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.88 5.88 1320.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.54 5.54 2870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 22.0 nM 7.66 Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain 17602602
Sodium-dependent dopamine transporter Ki = 212.0 nM 6.67 Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins 17602602
Sodium-dependent serotonin transporter IC50 = 377.0 nM 6.42 Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake 17602602
Sodium-dependent dopamine transporter IC50 = 400.0 nM 6.4 Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake 17602602
Sodium-dependent serotonin transporter Ki = 1110.0 nM 5.96 Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain 17602602
Sodium-dependent noradrenaline transporter IC50 = 1170.0 nM 5.93 Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake 17602602
Sodium-dependent serotonin transporter Ki = 1320.0 nM 5.88 Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 min... 17602602
Sodium-dependent noradrenaline transporter Ki = 2870.0 nM 5.54 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