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Compound Detail

CHEMBL436132

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Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc(Br)c4)s2)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436132
Phase Preclinical
Structure Type MOL
InChI Key PZHJZKURLFYNOX-GNXKAVGDSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
6.61
ALogP
3
HBA
0
HBD
16.1
PSA (Ų)
0.44
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 C24H25BrN2S
MW 453.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.42

Activity Summary

IC50 4 meas. best 8.0
Ki 4 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.0 8.0 10.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.92 7.92 12.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.01 7.01 98.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.51 6.51 312.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.06 6.06 870.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.66 5.66 2210.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.49 5.49 3240.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.41 5.41 3860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 10.0 nM 8.0 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 = 98.0 nM 7.01 Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake 17602602
Sodium-dependent serotonin transporter Ki = 312.0 nM 6.51 Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain 17602602
Sodium-dependent serotonin transporter Ki = 870.0 nM 6.06 Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 min... 17602602
Sodium-dependent noradrenaline transporter Ki = 2210.0 nM 5.66 Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins 17602602
Sodium-dependent noradrenaline transporter IC50 = 3240.0 nM 5.49 Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake 17602602
Sodium-dependent serotonin transporter IC50 = 3860.0 nM 5.41 Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake 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