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Compound Detail

CHEMBL3593402

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CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3593402
Phase Preclinical
Structure Type MOL
InChI Key YYOKDTWKQIVDFK-XCBLFTOQSA-N
Parent Compound CHEMBL3594487
Active Moiety CHEMBL3594487
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

300.8
MW (Da)
1.89
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19Cl2FN2O2
MW 337.22
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.64 8.64 2.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 2.3 nM 8.64 Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-n... 26051602
Sodium-dependent noradrenaline transporter IC50 = 2.3 nM 8.64 Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine r... 27325446

Literature References

PubMed DOI Target Context # Activities
26051602 10.1016/j.bmc.2015.05.017 Unchecked 2
27325446 10.1016/j.bmc.2016.06.014 Unchecked 2
26051602 10.1016/j.bmc.2015.05.017 Sodium-dependent noradrenaline transporter 1
26051602 10.1016/j.bmc.2015.05.017 Sodium-dependent serotonin transporter 1
26051602 10.1016/j.bmc.2015.05.017 Sodium-dependent dopamine transporter 1
26051602 10.1016/j.bmc.2015.05.017 Rattus norvegicus 1
27325446 10.1016/j.bmc.2016.06.014 Sodium-dependent noradrenaline transporter 1
27325446 10.1016/j.bmc.2016.06.014 Sodium-dependent serotonin transporter 1
27325446 10.1016/j.bmc.2016.06.014 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine