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Compound Detail

CHEMBL300069

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CN(C)C1CC(c2ccc(Br)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300069
Phase Preclinical
Structure Type MOL
InChI Key FAVRAXVBHORDCR-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

316.2
MW (Da)
4.59
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 C17H18BrN
MW 316.24
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.06

Activity Summary

IC50 6 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 10.4 10.125 0.0 2
Norepinephrine transporter
CHEMBL304
 IC50 8.37 7.96 4.3 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.27 7.175 54.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 0.04 nM 10.4 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter IC50 = 0.14 nM 9.85 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 4.3 nM 8.37 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 28.0 nM 7.55 Inhibition of noradrenaline 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 = 83.0 nM 7.08 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