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Compound Detail

CHEMBL379442

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N[C@@H](Cn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379442
Phase Preclinical
Structure Type MOL
InChI Key UAXLYVRHOALTNF-QMMMGPOBSA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
-0.77
ALogP
8
HBA
3
HBD
144.6
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 C13H13N3O6S
MW 339.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.90

Activity Summary

IC50 6 meas. best 6.21
Kd 4 meas. best 6.98
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Kd 6.98 6.98 105.0 1
Glutamate receptor ionotropic, kainate 5
CHEMBL4041
 Kd 6.98 6.98 105.0 1
Unchecked
CHEMBL612545
 IC50 6.21 5.5467 620.0 3
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 IC50 6.17 6.17 680.0 1
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 4.51 4.51 31200.0 1
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 Kd 4.15 4.15 71400.0 1
Unchecked
CHEMBL612545
 Kd 4.15 4.15 71400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 5 Kd = 105.0 nM 6.98 Antagonist activity against GLUK5-containing kainate receptor by inhibition of k... 16610801
Glutamate receptor ionotropic, kainate 1 Kd = 105.0 nM 6.98 Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-indu... 17348638
Unchecked IC50 = 620.0 nM 6.21 Inhibition of glutamate-induced calcium influx in HEK293 cells expressing human ... 16610801
Glutamate receptor ionotropic, kainate 1 IC50 = 680.0 nM 6.17 Inhibition of glutamate-induced calcium influx in HEK293 cells expressing human ... 16610801
Unchecked IC50 = 1210.0 nM 5.92 Inhibition of glutamate-induced calcium influx in HEK293 cells expressing human ... 16610801
Glutamate receptor ionotropic, AMPA IC50 = 31200.0 nM 4.51 Antagonist activity against AMPA receptor expressed in motoneurones by inhibitio... 16610801
Unchecked IC50 = 31200.0 nM 4.51 Antagonist activity at native AMPA receptor assessed as fDR-VRP reduction of neo... 17348638
Glutamate receptor ionotropic, AMPA Kd = 71400.0 nM 4.15 Antagonist activity against AMPA receptor expressed in motoneurones by inhibitio... 16610801
Unchecked Kd = 71400.0 nM 4.15 Activity at native AMPA receptor assessed as antagonism of (S)-5-fluoriwillardii... 17348638

Literature References

PubMed DOI Target Context # Activities
17348638 10.1021/jm061041u Unchecked 4
16610801 10.1021/jm051086f Glutamate receptor ionotropic, kainate 3 3
17348638 10.1021/jm061041u Glutamate receptor ionotropic, kainate 1 3
16610801 10.1021/jm051086f Glutamate receptor ionotropic, AMPA 2
16610801 10.1021/jm051086f Unchecked 2
16610801 10.1021/jm051086f Glutamate receptor ionotropic, kainate 5 1
16610801 10.1021/jm051086f Glutamate receptor ionotropic, kainate 2 1
16610801 10.1021/jm051086f Glutamate NMDA receptor 1
16610801 10.1021/jm051086f Metabotropic glutamate receptor 1 1
16610801 10.1021/jm051086f Metabotropic glutamate receptor 5 1
16610801 10.1021/jm051086f Glutamate receptor ionotropic, kainate 1 1
16610801 10.1021/jm051086f Glutamate receptor 1 1
16610801 10.1021/jm051086f Glutamate receptor 2 1
16610801 10.1021/jm051086f Glutamate receptor 4 1
17348638 10.1021/jm061041u Glutamate receptor ionotropic, kainate 2 1
17348638 10.1021/jm061041u Glutamate receptor 2 1

Data from ChEMBL 36 via Core Engine