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Compound Detail

CHEMBL2113114

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Cc1ccc(NC(=O)C[C@H](N)C(=O)O)cc1-c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113114
Phase Preclinical
Structure Type MOL
InChI Key ZSBSNYMQEXQWQT-HNNXBMFYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
3.42
ALogP
3
HBA
3
HBD
92.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F3N2O3
MW 366.34
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.03

Activity Summary

IC50 6 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Excitatory amino acid transporter 2
CHEMBL4973
 IC50 6.16 5.165 700.0 2
Excitatory amino acid transporter 3
CHEMBL2721
 IC50 5.25 5.15 5600.0 2
Excitatory amino acid transporter 1
CHEMBL3085
 IC50 5.22 4.71 6000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Excitatory amino acid transporter 2 IC50 = 700.0 nM 6.16 Inhibitory concentration against glutamate uptake in HEK cells expressing human ... 16165356
Excitatory amino acid transporter 3 IC50 = 5600.0 nM 5.25 Inhibitory concentration against glutamate uptake in HEK cells expressing human ... 16165356
Excitatory amino acid transporter 1 IC50 = 6000.0 nM 5.22 Inhibitory concentration against glutamate uptake in HEK cells expressing human ... 16165356
Excitatory amino acid transporter 3 IC50 = 9000.0 nM 5.05 Inhibitory concentration against glutamate uptake in HEK cells expressing human ... 16165356
Excitatory amino acid transporter 1 IC50 = 63000.0 nM 4.2 Inhibitory concentration against glutamate uptake in HEK cells expressing human ... 16165356
Excitatory amino acid transporter 2 IC50 = 67000.0 nM 4.17 Inhibitory concentration against glutamate uptake in HEK cells expressing human ... 16165356

Literature References

PubMed DOI Target Context # Activities
16165356 10.1016/j.bmcl.2005.08.003 Excitatory amino acid transporter 3 2
16165356 10.1016/j.bmcl.2005.08.003 Excitatory amino acid transporter 1 2
16165356 10.1016/j.bmcl.2005.08.003 Excitatory amino acid transporter 2 2

Data from ChEMBL 36 via Core Engine