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Compound Detail

CHEMBL189211

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O=C(O)[C@H]1NCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189211
Phase Preclinical
Structure Type MOL
InChI Key NVDOAEUQMOJQDI-JKSUJKDBSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
0.85
ALogP
5
HBA
3
HBD
124.0
PSA (Ų)
0.69
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 C18H18N2O6S
MW 390.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.52

Activity Summary

Ki 11 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.9 5.5975 1250.0 4
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 5.06 5.06 8670.0 2
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 Ki 4.96 4.96 10900.0 1
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 4.87 4.87 13600.0 2
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 4.79 4.79 16200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1250.0 nM 5.9 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 1570.0 nM 5.8 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 1870.0 nM 5.73 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 8670.0 nM 5.06 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 8700.0 nM 5.06 Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus l... 22111545
Unchecked Ki = 10880.0 nM 4.96 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Ionotropic glutamate receptor NMDA 1/2D Ki = 10900.0 nM 4.96 Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2a Ki = 13600.0 nM 4.87 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2a Ki = 13600.0 nM 4.87 Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopu... 22111545
Glutamate NMDA receptor; Grin1/Grin2b Ki = 16200.0 nM 4.79 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 16200.0 nM 4.79 Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus l... 22111545

Literature References

PubMed DOI Target Context # Activities
15801853 10.1021/jm0492498 Unchecked 4
15801853 10.1021/jm0492498 Glutamate NMDA receptor; Grin1/Grin2a 1
15801853 10.1021/jm0492498 Glutamate NMDA receptor; Grin1/Grin2b 1
15801853 10.1021/jm0492498 Glutamate NMDA receptor; Grin1/Grin2c 1
22111545 10.1021/jm201230z Glutamate receptor ionotropic, kainate 1 1
22111545 10.1021/jm201230z Ionotropic glutamate receptor NMDA 1/2D 1
22111545 10.1021/jm201230z Glutamate NMDA receptor; Grin1/Grin2c 1
22111545 10.1021/jm201230z Glutamate NMDA receptor; Grin1/Grin2b 1
22111545 10.1021/jm201230z Glutamate NMDA receptor; Grin1/Grin2a 1
22111545 10.1021/jm201230z Glutamate receptor ionotropic, kainate 2 1

Data from ChEMBL 36 via Core Engine