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Compound Detail

CHEMBL70773

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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 CHEMBL70773
Phase Preclinical
Structure Type MOL
InChI Key UHXCGVUOHJHFPY-RGOKHQFPSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
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 7 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 5.31 4.89 4900.0 3
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.53 4.3533 29800.0 3
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 4.43 4.43 37300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA IC50 = 4900.0 nM 5.31 Binding affinity against Ionotropic glutamate receptor AMPA using [3H]AMPA 19755... 8667366
Glutamate receptor ionotropic, AMPA IC50 = 6100.0 nM 5.21 Compound was tested for Ionotropic glutamate receptor AMPA antagonistic activity... 8667366
Glutamate NMDA receptor IC50 = 29800.0 nM 4.53 Affinity of [3H]-CGS- 19755 radioligand to rat N-methyl-D-aspartate (NMDA) recep... 8667366
Glutamate receptor ionotropic, kainate IC50 = 37300.0 nM 4.43 Binding affinity against Ionotropic glutamate receptor kainate using [3H]-Kainic... 8667366
Glutamate NMDA receptor IC50 = 47900.0 nM 4.32 Affinity of [3H]-CGS- 19755 radioligand to rat N-methyl-D-aspartate (NMDA) recep... 8667366
Glutamate NMDA receptor IC50 = 62200.0 nM 4.21 Compound was tested for NMDA receptor antagonistic activity by measuring its abi... 8667366
Glutamate receptor ionotropic, AMPA IC50 = 70500.0 nM 4.15 Binding affinity against Ionotropic glutamate receptor AMPA using [3H]AMPA 19755... 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

Data from ChEMBL 36 via Core Engine