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Compound Detail

CHEMBL4177507

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N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4177507
Phase Preclinical
Structure Type MOL
InChI Key RPXRQPZQCZLBCH-VXKWHMMOSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.19
ALogP
4
HBA
3
HBD
101.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O4
MW 402.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.36

Activity Summary

IC50 8 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Excitatory amino acid transporter 1
CHEMBL3085
 IC50 7.93 7.925 11.8 2
Excitatory amino acid transporter 2
CHEMBL4973
 IC50 7.33 7.33 46.8 2
Excitatory amino acid transporter 3
CHEMBL2721
 IC50 7.26 7.26 55.0 2
Excitatory amino acid transporter 4
CHEMBL3700
 IC50 7.1 7.1 79.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Excitatory amino acid transporter 1 IC50 = 11.75 nM 7.93 Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 1 IC50 = 12.0 nM 7.92 Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 2 IC50 = 47.0 nM 7.33 Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 2 IC50 = 46.77 nM 7.33 Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 3 IC50 = 55.0 nM 7.26 Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 3 IC50 = 54.95 nM 7.26 Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 4 IC50 = 80.0 nM 7.1 Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-... 30011368
Excitatory amino acid transporter 4 IC50 = 79.43 nM 7.1 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 3

Data from ChEMBL 36 via Core Engine