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Compound Detail

CHEMBL1628669

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

Basic Information

ChEMBL ID CHEMBL1628669
Phase Preclinical
Structure Type MOL
InChI Key BNYDDAAZMBUFRG-ZDUSSCGKSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

415.2
MW (Da)
3.26
ALogP
4
HBA
3
HBD
101.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13BrF2N2O4
MW 415.19
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 13 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.46 7.46 35.0 1
Excitatory amino acid transporter 2
CHEMBL4973
 IC50 7.15 7.0725 70.8 4
Excitatory amino acid transporter 1
CHEMBL3085
 IC50 6.07 5.8133 851.1 3
Excitatory amino acid transporter 4
CHEMBL3700
 IC50 5.97 5.895 1071.5 2
Excitatory amino acid transporter 3
CHEMBL2721
 IC50 5.73 5.6233 1862.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 35.0 nM 7.46 Inhibitory concentration against glutamate uptake in rat synaptosomes 16165356
Excitatory amino acid transporter 2 IC50 = 71.0 nM 7.15 Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 2 IC50 = 70.79 nM 7.15 Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 2 IC50 = 80.0 nM 7.1 Inhibitory concentration against glutamate uptake in HEK cells expressing human ... 16165356
Excitatory amino acid transporter 2 IC50 = 130.0 nM 6.89 Inhibitory concentration against glutamate uptake in oocytes expressing in human... 16165356
Excitatory amino acid transporter 1 IC50 = 860.0 nM 6.07 Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 1 IC50 = 851.14 nM 6.07 Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 4 IC50 = 1071.52 nM 5.97 Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-... 30011368
Excitatory amino acid transporter 4 IC50 = 1500.0 nM 5.82 Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-... 30011368
Excitatory amino acid transporter 3 IC50 = 1862.09 nM 5.73 Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 3 IC50 = 1900.0 nM 5.72 Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 3 IC50 = 3800.0 nM 5.42 Inhibitory concentration against glutamate uptake in HEK cells expressing human ... 16165356
Excitatory amino acid transporter 1 IC50 = 5000.0 nM 5.3 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 Unchecked 3
16165356 10.1016/j.bmcl.2005.08.003 Excitatory amino acid transporter 2 2
30011368 10.1021/acs.jmedchem.8b00700 Excitatory amino acid transporter 2 2
30011368 10.1021/acs.jmedchem.8b00700 Excitatory amino acid transporter 1 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
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
16165356 10.1016/j.bmcl.2005.08.003 Excitatory amino acid transporter 3 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine