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Compound Detail

CHEMBL328272

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O=C(O)c1nc2c(O)nc3cc(C(F)(F)F)c(-n4cccc4)cc3n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328272
Phase Preclinical
Structure Type MOL
InChI Key VNLJSBJQMZYTFD-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

363.2
MW (Da)
2.49
ALogP
7
HBA
2
HBD
105.5
PSA (Ų)
0.57
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 C15H8F3N5O3
MW 363.25
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.40

Activity Summary

IC50 5 meas. best 5.82
Ki 2 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 Ki 6.55 6.55 280.0 1
Mus musculus
CHEMBL375
 IC50 5.82 4.96 1500.0 2
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 5.08 5.08 8300.0 1
Rattus norvegicus
CHEMBL376
 IC50 4.96 4.93 11000.0 2
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA Ki = 280.0 nM 6.55 Binding affinity towards ionotropic glutamate receptor (high-affinity) of rat co... 14695840
Mus musculus IC50 = 1500.0 nM 5.82 Concentration necessary for 50% inhibition of depolarization induced by 5 uM S-A... 14695840
Glutamate receptor ionotropic, NMDA 1 Ki = 8300.0 nM 5.08 Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinit... 14695840
Rattus norvegicus IC50 = 11000.0 nM 4.96 Concentration that inhibits 50% S-AMPA stimulated (50 uM) [3H]norepinephrine rel... 14695840
Rattus norvegicus IC50 = 12700.0 nM 4.9 Concentration giving 50% inhibition of stimulated [3H](+)-MK-801 binding in rat ... 14695840
Glutamate receptor ionotropic, kainate IC50 = 18100.0 nM 4.74 Inhibition concentration towards high-affinity ionotropic glutamate receptor kai... 14695840
Mus musculus IC50 = 80000.0 nM 4.1 Concentration necessary for 50% inhibition of depolarization induced by 5 uM NMD... 14695840

Literature References

PubMed DOI Target Context # Activities
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 Glutamate receptor ionotropic, kainate 1

Data from ChEMBL 36 via Core Engine