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Compound Detail

CHEMBL427734

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O=C(O)c1cc2c3cc(-n4cnnc4)c(Cl)cc3[nH]c(=O)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427734
Phase Preclinical
Structure Type MOL
InChI Key CVQAHSMQXIWVLD-UHFFFAOYSA-N
8
Targets
19
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

330.7
MW (Da)
1.11
ALogP
7
HBA
2
HBD
118.2
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 C13H7ClN6O3
MW 330.69
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.27

Activity Summary

IC50 12 meas. best 6.3
Ki 7 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 Ki 6.85 6.85 140.0 1
Glutamate receptor ionotropic AMPA
CHEMBL2096670
 Ki 6.85 6.1667 140.0 3
Unchecked
CHEMBL612545
 Ki 6.85 6.85 140.0 1
Glutamate receptor ionotropic AMPA
CHEMBL2096670
 IC50 6.3 5.795 500.0 2
Mus musculus
CHEMBL375
 IC50 6.3 5.5 500.0 2
Unchecked
CHEMBL612545
 IC50 6.3 5.6167 500.0 3
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 5.29 5.29 5100.0 1
Glutamate NMDA receptor
CHEMBL1907608
 Ki 5.08 5.08 8300.0 1
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 5.08 5.08 8300.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.87 4.785 13400.0 2
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 4.87 4.785 13400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic AMPA Ki = 140.0 nM 6.85 Displacement of [3H]AMPA from AMPA receptor (unknown origin) 34998058
Glutamate receptor ionotropic, AMPA Ki = 140.0 nM 6.85 Displacement of [3H]AMPA from Ionotropic glutamate receptor AMPA in rat cortical... 11855983
Unchecked Ki = 140.0 nM 6.85 Displacement of [3H]AMPA from AMPA receptor in rat cortical membrane 18063372
Glutamate receptor ionotropic AMPA Ki = 270.0 nM 6.57 Binding affinity to AMPA (unknown origin) 34742016
Unchecked IC50 = 500.0 nM 6.3 Antagonist activity at AMPA receptor assessed as inhibition of AMPA-induced depo... 18063372
Glutamate receptor ionotropic AMPA IC50 = 500.0 nM 6.3 Antagonist activity at AMPA receptor (unknown origin) assessed as AMPA-induced d... 34998058
Mus musculus IC50 = 500.0 nM 6.3 Concentration that inhibits by 50% depolarization induced by 5M AMPA 11855983
Glutamate receptor ionotropic, kainate IC50 = 5100.0 nM 5.29 Inhibition of specific binding at 100 uM by displacing [3H]KA, from specific bin... 11855983
Unchecked IC50 = 5100.0 nM 5.29 Displacement of [3H]kainate from KA receptor in rat cortical membrane 18063372
Glutamate receptor ionotropic AMPA IC50 = 5100.0 nM 5.29 Displacement of [3H]kainic acid from AMPA receptor (unknown origin) 34998058
Unchecked IC50 = 5500.0 nM 5.26 Inhibition of Kainate receptor (unknown origin) 34742016
Glutamate receptor ionotropic AMPA Ki = 8300.0 nM 5.08 Displacement of [3H]glycine from AMPA receptor (unknown origin) 34998058
Glutamate NMDA receptor Ki = 8300.0 nM 5.08 Displacement of [3H]glycine from NMDA receptor in rat cortical membrane 18063372
Glutamate receptor ionotropic, NMDA 1 Ki = 8300.0 nM 5.08 Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in ra... 11855983
Glutamate [NMDA] receptor IC50 = 13400.0 nM 4.87 Displacement of [3H]MK-801 from NMDA receptor (unknown origin) 34998058
Glutamate NMDA receptor IC50 = 13400.0 nM 4.87 Inhibition of stimulated [3H](+)-MK-801 binding to N-methyl-D-aspartate glutamat... 11855983
Glutamate [NMDA] receptor IC50 = 20000.0 nM 4.7 Antagonist activity at NMDA receptor (unknown origin) assessed as NMDA-induced d... 34998058
Glutamate NMDA receptor IC50 = 20000.0 nM 4.7 Antagonist activity at NMDA receptor assessed as inhibition of NMDA-induced depo... 18063372
Mus musculus IC50 = 20000.0 nM 4.7 Concentration that inhibits by 50% depolarization induced by 5M NMDA 11855983

Literature References

PubMed DOI Target Context # Activities
18063372 10.1016/j.bmc.2007.11.046 Unchecked 4
34998058 10.1016/j.ejmech.2021.114085 Glutamate receptor ionotropic AMPA 4
11855983 10.1021/jm010995b Mus musculus 2
18063372 10.1016/j.bmc.2007.11.046 Glutamate NMDA receptor 2
34998058 10.1016/j.ejmech.2021.114085 Glutamate [NMDA] receptor 2
11855983 10.1021/jm010995b Glutamate receptor ionotropic, NMDA 1 1
11855983 10.1021/jm010995b Glutamate receptor ionotropic, AMPA 1
11855983 10.1021/jm010995b Glutamate receptor ionotropic, kainate 1
11855983 10.1021/jm010995b Glutamate NMDA receptor 1
34742016 10.1016/j.ejmech.2021.113949 Unchecked 1
34742016 10.1016/j.ejmech.2021.113949 Glutamate receptor ionotropic AMPA 1

Data from ChEMBL 36 via Core Engine