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Compound Detail

CHEMBL309342

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O=C(O)[C@@H]1C[C@H]2C[C@@H](CSc3nn[nH]n3)CC[C@H]2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL309342
Phase Preclinical
Structure Type MOL
InChI Key UHXCGVUOHJHFPY-QEYWKRMJSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
0.77
ALogP
6
HBA
3
HBD
103.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H19N5O2S
MW 297.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.07

Activity Summary

IC50 9 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 6.22 5.705 600.0 4
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 4.8 4.66 15700.0 2
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.74 4.6367 18100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA IC50 = 600.0 nM 6.22 Binding affinity against Ionotropic glutamate receptor AMPA using [3H]AMPA 19755... 8667366
Glutamate receptor ionotropic, AMPA IC50 = 900.0 nM 6.05 Binding affinity against Ionotropic glutamate receptor AMPA using [3H]AMPA 19755... 8667366
Glutamate receptor ionotropic, AMPA IC50 = 1400.0 nM 5.85 Compound was tested for Ionotropic glutamate receptor AMPA antagonistic activity... 8667366
Glutamate receptor ionotropic, kainate IC50 = 15700.0 nM 4.8 Binding affinity against Ionotropic glutamate receptor kainate using [3H]-Kainic... 8667366
Glutamate NMDA receptor IC50 = 18100.0 nM 4.74 Affinity of [3H]-CGS- 19755 radioligand to rat N-methyl-D-aspartate (NMDA) recep... 8667366
Glutamate receptor ionotropic, AMPA IC50 = 19800.0 nM 4.7 Compound was tested for Ionotropic glutamate receptor AMPA antagonistic activity... 8667366
Glutamate NMDA receptor IC50 = 22900.0 nM 4.64 Compound was tested for NMDA receptor antagonistic activity by measuring its abi... 8667366
Glutamate NMDA receptor IC50 = 29400.0 nM 4.53 Affinity of [3H]-CGS- 19755 radioligand to rat N-methyl-D-aspartate (NMDA) recep... 8667366
Glutamate receptor ionotropic, kainate IC50 = 30100.0 nM 4.52 Binding affinity against Ionotropic glutamate receptor kainate using [3H]-Kainic... 8667366

Literature References

PubMed DOI Target Context # Activities
8667366 10.1021/jm950913h Glutamate NMDA receptor 4
8667366 10.1021/jm950913h Glutamate receptor ionotropic, AMPA 4
8667366 10.1021/jm950913h Glutamate receptor ionotropic, kainate 4
8667366 10.1021/jm950913h Mus musculus 3

Data from ChEMBL 36 via Core Engine