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Compound Detail

CHEMBL552808

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CN(C)C1CC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552808
Phase Preclinical
Structure Type MOL
InChI Key XLZKLVNMMRJDGB-UHFFFAOYSA-N
Parent Compound CHEMBL1194517
Active Moiety CHEMBL1194517
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

323.3
MW (Da)
4.98
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClF4N
MW 359.79
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.54

Activity Summary

IC50 6 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 8.37 7.87 4.3 2
Norepinephrine transporter
CHEMBL304
 IC50 7.07 6.765 85.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.62 6.545 240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 4.3 nM 8.37 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter IC50 = 43.0 nM 7.37 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 85.0 nM 7.07 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter IC50 = 240.0 nM 6.62 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter IC50 = 340.0 nM 6.47 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 350.0 nM 6.46 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402

Literature References

PubMed DOI Target Context # Activities
2999402 10.1021/jm00150a012 Sodium-dependent serotonin transporter 4
2999402 10.1021/jm00150a012 Mus musculus 2
2999402 10.1021/jm00150a012 Sodium-dependent dopamine transporter 2
2999402 10.1021/jm00150a012 Norepinephrine transporter 2

Data from ChEMBL 36 via Core Engine