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Compound Detail

CHEMBL260439

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C=CCN(CC)C(=O)C1(c2ccccc2)CC1CN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260439
Phase Preclinical
Structure Type MOL
InChI Key GNGXSMDBVKAQSC-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

258.4
MW (Da)
1.94
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22N2O
MW 258.37
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.32

Activity Summary

IC50 4 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.85 7.85 14.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.55 6.55 280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 14.0 nM 7.85 Inhibition of human NET 18207394
Sodium-dependent noradrenaline transporter IC50 = 14.0 nM 7.85 Inhibition of human NET 18445525
Sodium-dependent serotonin transporter IC50 = 280.0 nM 6.55 Inhibition of human SERT 18207394
Sodium-dependent serotonin transporter IC50 = 280.0 nM 6.55 Inhibition of human SERT 18445525

Literature References

PubMed DOI Target Context # Activities
18207394 10.1016/j.bmcl.2008.01.011 Sodium-dependent noradrenaline transporter 1
18207394 10.1016/j.bmcl.2008.01.011 Sodium-dependent serotonin transporter 1
18207394 10.1016/j.bmcl.2008.01.011 Sodium-dependent dopamine transporter 1
18445525 10.1016/j.bmcl.2008.04.025 Sodium-dependent noradrenaline transporter 1
18445525 10.1016/j.bmcl.2008.04.025 Sodium-dependent serotonin transporter 1
18445525 10.1016/j.bmcl.2008.04.025 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine