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Compound Detail

CHEMBL3593403

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

Basic Information

ChEMBL ID CHEMBL3593403
Phase Preclinical
Structure Type MOL
InChI Key YQVZJLGBHWQCGT-UOUQJYNVSA-N
Parent Compound CHEMBL3594488
Active Moiety CHEMBL3594488
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
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 C18H22ClFN2O6
MW 416.83
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.68

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 13.0 nM 7.89 Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-n... 26051602

Literature References

PubMed DOI Target Context # Activities
26051602 10.1016/j.bmc.2015.05.017 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

Data from ChEMBL 36 via Core Engine