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Compound Detail

CHEMBL4173045

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N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173045
Phase Preclinical
Structure Type MOL
InChI Key JBOQCANANDNLOB-GJZGRUSLSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
2.34
ALogP
5
HBA
4
HBD
138.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17F3N2O6
MW 426.35
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

IC50 8 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Excitatory amino acid transporter 1
CHEMBL3085
 IC50 8.21 8.21 6.1 2
Excitatory amino acid transporter 2
CHEMBL4973
 IC50 7.78 7.775 16.6 2
Excitatory amino acid transporter 4
CHEMBL3700
 IC50 7.15 7.15 70.8 2
Excitatory amino acid transporter 3
CHEMBL2721
 IC50 6.54 6.54 288.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Excitatory amino acid transporter 1 IC50 = 6.1 nM 8.21 Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 1 IC50 = 6.166 nM 8.21 Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 2 IC50 = 16.6 nM 7.78 Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 2 IC50 = 17.0 nM 7.77 Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 4 IC50 = 71.0 nM 7.15 Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-... 30011368
Excitatory amino acid transporter 4 IC50 = 70.79 nM 7.15 Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-... 30011368
Excitatory amino acid transporter 3 IC50 = 290.0 nM 6.54 Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 3 IC50 = 288.4 nM 6.54 Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H... 30011368

Literature References

PubMed DOI Target Context # Activities
30011368 10.1021/acs.jmedchem.8b00700 Excitatory amino acid transporter 1 2
30011368 10.1021/acs.jmedchem.8b00700 Excitatory amino acid transporter 2 2
30011368 10.1021/acs.jmedchem.8b00700 Excitatory amino acid transporter 3 2
30011368 10.1021/acs.jmedchem.8b00700 Excitatory amino acid transporter 4 2

Data from ChEMBL 36 via Core Engine