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Compound Detail

CHEMBL4176482

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N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176482
Phase Preclinical
Structure Type MOL
InChI Key VQNZVGSJHAMMFA-SFTDATJTSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

521.3
MW (Da)
4.46
ALogP
5
HBA
3
HBD
110.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19BrF2N2O5
MW 521.31
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.65

Activity Summary

IC50 8 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Excitatory amino acid transporter 1
CHEMBL3085
 IC50 7.97 7.965 10.7 2
Excitatory amino acid transporter 2
CHEMBL4973
 IC50 7.44 7.42 36.0 2
Excitatory amino acid transporter 3
CHEMBL2721
 IC50 7.03 7.03 93.3 2
Excitatory amino acid transporter 4
CHEMBL3700
 IC50 6.86 6.855 138.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Excitatory amino acid transporter 1 IC50 = 10.72 nM 7.97 Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 1 IC50 = 11.0 nM 7.96 Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 2 IC50 = 36.0 nM 7.44 Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 2 IC50 = 39.81 nM 7.4 Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 3 IC50 = 94.0 nM 7.03 Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 3 IC50 = 93.33 nM 7.03 Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 4 IC50 = 138.04 nM 6.86 Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-... 30011368
Excitatory amino acid transporter 4 IC50 = 140.0 nM 6.85 Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-... 30011368

Literature References

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

Data from ChEMBL 36 via Core Engine