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Compound Detail

CHEMBL543324

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CN(C)C1CC(c2cccc(Cl)c2)c2ccccc21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL543324
Phase Preclinical
Structure Type MOL
InChI Key OVJNHNBVBSWVJG-UHFFFAOYSA-N
Parent Compound CHEMBL1192139
Active Moiety CHEMBL1192139
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

271.8
MW (Da)
4.48
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.78
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 C17H19Cl2N
MW 308.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.31

Activity Summary

IC50 6 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 IC50 9.11 8.465 0.8 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 8.59 8.015 2.6 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.27 7.21 54.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter IC50 = 0.77 nM 9.11 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter IC50 = 2.6 nM 8.59 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 15.0 nM 7.82 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter IC50 = 36.0 nM 7.44 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter IC50 = 54.0 nM 7.27 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter IC50 = 71.0 nM 7.15 Inhibition of dopamine 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