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Compound Detail

CHEMBL3278291

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NC1C[C@@H]2CCCC[C@H]2CC1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3278291
Phase Preclinical
Structure Type MOL
InChI Key WLYIQVUZQRWOSU-FXQLRMTLSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

229.4
MW (Da)
3.70
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N
MW 229.37
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.58

Activity Summary

IC50 8 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transporter
CHEMBL6184
 IC50 6.18 5.31 660.0 4
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 5.42 5.05 3800.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transporter IC50 = 660.0 nM 6.18 Inhibition of [3H]norepinephrine uptake at NET expressed in rat hypothalamic hom... 1271416
Sodium-dependent dopamine transporter IC50 = 3800.0 nM 5.42 Inhibition of [3H]dopamine uptake at dopamine transporter expressed in rat stria... 1271416
Transporter IC50 = 5500.0 nM 5.26 Inhibition of [3H]norepinephrine uptake at NET expressed in rat hypothalamic hom... 1271416
Sodium-dependent dopamine transporter IC50 = 7000.0 nM 5.16 Inhibition of [3H]dopamine uptake at dopamine transporter expressed in rat stria... 1271416
Transporter IC50 = 9000.0 nM 5.05 Inhibition of [3H]norepinephrine uptake at NET expressed in rat hypothalamic hom... 1271416
Sodium-dependent dopamine transporter IC50 = 12000.0 nM 4.92 Inhibition of [3H]dopamine uptake at dopamine transporter expressed in rat stria... 1271416
Transporter IC50 = 18000.0 nM 4.75 Inhibition of [3H]norepinephrine uptake at NET expressed in rat hypothalamic hom... 1271416
Sodium-dependent dopamine transporter IC50 = 20000.0 nM 4.7 Inhibition of [3H]dopamine uptake at dopamine transporter expressed in rat stria... 1271416

Literature References

PubMed DOI Target Context # Activities
1271416 10.1021/jm00227a030 Sodium-dependent dopamine transporter 9
1271416 10.1021/jm00227a030 Unchecked 4
1271416 10.1021/jm00227a030 Transporter 4

Data from ChEMBL 36 via Core Engine