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Compound Detail

CHEMBL90242

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O=C(O)c1nc2c(O)nc3cc(C(F)(F)F)c(-n4cnnc4)cc3n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90242
Phase Preclinical
Structure Type MOL
InChI Key VRISTXPZDRSPLH-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

365.2
MW (Da)
1.28
ALogP
9
HBA
2
HBD
131.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H6F3N7O3
MW 365.23
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.42

Activity Summary

IC50 6 meas. best 6.1
Ki 2 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 Ki 7.02 7.02 95.0 1
Mus musculus
CHEMBL375
 IC50 6.1 5.16 800.0 2
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 5.75 5.385 1800.0 2
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 5.44 5.44 3600.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.24 4.89 5800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA Ki = 95.0 nM 7.02 Binding affinity towards ionotropic glutamate receptor (high-affinity) of rat co... 14695840
Mus musculus IC50 = 800.0 nM 6.1 Concentration necessary for 50% inhibition of depolarization induced by 5 uM S-A... 14695840
Glutamate receptor ionotropic, kainate IC50 = 1800.0 nM 5.75 Inhibition concentration towards low-affinity Ionotropic glutamate receptor kain... 14695840
Glutamate receptor ionotropic, NMDA 1 Ki = 3600.0 nM 5.44 Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinit... 14695840
Rattus norvegicus IC50 = 5800.0 nM 5.24 Concentration that inhibits 50% S-AMPA stimulated (50 uM) [3H]norepinephrine rel... 14695840
Glutamate receptor ionotropic, kainate IC50 = 9600.0 nM 5.02 Inhibition concentration towards high-affinity ionotropic glutamate receptor kai... 14695840
Rattus norvegicus IC50 = 29000.0 nM 4.54 Concentration giving 50% inhibition of stimulated [3H](+)-MK-801 binding in rat ... 14695840
Mus musculus IC50 = 60000.0 nM 4.22 Concentration necessary for 50% inhibition of depolarization induced by 5 uM NMD... 14695840

Literature References

PubMed DOI Target Context # Activities
14695840 10.1021/jm030906q Glutamate receptor ionotropic, kainate 2
14695840 10.1021/jm030906q Mus musculus 2
14695840 10.1021/jm030906q Rattus norvegicus 2
14695840 10.1021/jm030906q Glutamate receptor ionotropic, AMPA 1
14695840 10.1021/jm030906q Glutamate receptor ionotropic, NMDA 1 1
14695840 10.1021/jm030906q Unchecked 1

Data from ChEMBL 36 via Core Engine