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Compound Detail

CHEMBL54177

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CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54177
Phase Preclinical
Structure Type MOL
InChI Key MFYVODATWDJWNK-UHFFFAOYSA-N
3
Targets
18
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

361.3
MW (Da)
4.82
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.76
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 C20H22Cl2N2
MW 361.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.36

Activity Summary

IC50 18 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.64 7.5333 2.3 6
Norepinephrine transporter
CHEMBL304
 IC50 8.6 7.5467 2.5 6
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.7 6.1767 200.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 2.3 nM 8.64 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 2.5 nM 8.6 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter IC50 = 4.4 nM 8.36 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 7.8 nM 8.11 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 7.7 nM 8.11 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter IC50 = 10.0 nM 8.0 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter IC50 = 11.0 nM 7.96 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 32.0 nM 7.5 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 120.0 nM 6.92 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter IC50 = 200.0 nM 6.7 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter IC50 = 230.0 nM 6.64 Inhibition of 5-HT 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
Sodium-dependent serotonin transporter IC50 = 530.0 nM 6.28 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter IC50 = 630.0 nM 6.2 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 910.0 nM 6.04 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter IC50 = 1700.0 nM 5.77 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter IC50 = 2300.0 nM 5.64 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter IC50 = 2500.0 nM 5.6 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402

Literature References

PubMed DOI Target Context # Activities
2999402 10.1021/jm00150a012 Sodium-dependent serotonin transporter 11
2999402 10.1021/jm00150a012 Mus musculus 7
2999402 10.1021/jm00150a012 Sodium-dependent dopamine transporter 6
2999402 10.1021/jm00150a012 Norepinephrine transporter 6

Data from ChEMBL 36 via Core Engine