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Compound Detail

CHEMBL91115

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O=Cc1ccn(-c2cc3c(cc2C(F)(F)F)nc(O)c2nc(C(=O)O)nn23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91115
Phase Preclinical
Structure Type MOL
InChI Key SRPLKMMNSQTNBQ-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

391.3
MW (Da)
2.30
ALogP
8
HBA
2
HBD
122.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H8F3N5O4
MW 391.26
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.01

Activity Summary

IC50 6 meas. best 6.0
Ki 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 Ki 6.92 6.92 120.0 1
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 6.0 5.625 1000.0 2
Mus musculus
CHEMBL375
 IC50 6.0 5.15 1000.0 2
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 5.58 5.58 2600.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.09 5.025 8100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA Ki = 120.0 nM 6.92 Binding affinity towards ionotropic glutamate receptor (high-affinity) of rat co... 14695840
Glutamate receptor ionotropic, kainate IC50 = 1000.0 nM 6.0 Inhibition concentration towards low-affinity Ionotropic glutamate receptor kain... 14695840
Mus musculus IC50 = 1000.0 nM 6.0 Concentration necessary for 50% inhibition of depolarization induced by 5 uM S-A... 14695840
Glutamate receptor ionotropic, NMDA 1 Ki = 2600.0 nM 5.58 Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinit... 14695840
Glutamate receptor ionotropic, kainate IC50 = 5600.0 nM 5.25 Inhibition concentration towards high-affinity ionotropic glutamate receptor kai... 14695840
Rattus norvegicus IC50 = 8100.0 nM 5.09 Concentration that inhibits 50% S-AMPA stimulated (50 uM) [3H]norepinephrine rel... 14695840
Rattus norvegicus IC50 = 11000.0 nM 4.96 Concentration giving 50% inhibition of stimulated [3H](+)-MK-801 binding in rat ... 14695840
Mus musculus IC50 = 50000.0 nM 4.3 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