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Compound Detail

CHEMBL229699

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

Basic Information

ChEMBL ID CHEMBL229699
Phase Preclinical
Structure Type MOL
InChI Key IWJUZLMNKAYNPQ-GNXKAVGDSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.99
ALogP
3
HBA
0
HBD
16.1
PSA (Ų)
0.54
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 C24H25FN2S
MW 392.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.47

Activity Summary

IC50 4 meas. best 7.92
Ki 4 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.92 7.92 12.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.21 7.21 61.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.74 6.74 181.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.79 5.79 1630.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.76 5.76 1720.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.65 5.65 2240.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.5 5.5 3200.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.31 5.31 4870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 12.0 nM 7.92 Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain 17602602
Sodium-dependent dopamine transporter Ki = 61.0 nM 7.21 Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins 17602602
Sodium-dependent dopamine transporter IC50 = 181.0 nM 6.74 Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake 17602602
Sodium-dependent noradrenaline transporter Ki = 1630.0 nM 5.79 Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins 17602602
Sodium-dependent serotonin transporter Ki = 1720.0 nM 5.76 Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 min... 17602602
Sodium-dependent serotonin transporter Ki = 2240.0 nM 5.65 Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain 17602602
Sodium-dependent serotonin transporter IC50 = 3200.0 nM 5.5 Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake 17602602
Sodium-dependent noradrenaline transporter IC50 = 4870.0 nM 5.31 Inhibition of human NET in HEK cells assessed as [3H]norepinephrine 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