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Compound Detail

CHEMBL279116

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Oc1nc2c(n3ccnc13)Cc1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279116
Phase Preclinical
Structure Type MOL
InChI Key AQQPIVYLMVOXNA-UHFFFAOYSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

223.2
MW (Da)
2.01
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9N3O
MW 223.24
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.66

Activity Summary

IC50 16 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 6.12 6.0671 760.0 7
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 5.75 5.75 1800.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.75 5.75 1800.0 1
Xenopus sp.
CHEMBL612667
 IC50 5.75 5.75 1800.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.52 5.52 3000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA IC50 = 760.0 nM 6.12 The compound was tested for its affinity for Ionotropic glutamate receptor AMPA ... 10741560
Glutamate receptor ionotropic, AMPA IC50 = 760.0 nM 6.12 Affinity towards Ionotropic glutamate receptor AMPA using [3H]AMPA as ligand on ... 11206442
Glutamate receptor ionotropic, AMPA IC50 = 760.0 nM 6.12 In vitro binding affinity towards ionotropic glutamate receptor AMPA using [3H]A... 10571148
Glutamate receptor ionotropic, AMPA IC50 = 760.0 nM 6.12 Displacement of [3H]AMPA from Ionotropic glutamate receptor AMPA of rat cortical... 11354378
Glutamate receptor ionotropic, AMPA IC50 = 760.0 nM 6.12 Binding affinity for Ionotropic glutamate receptor AMPA 11133083
Glutamate receptor ionotropic, AMPA IC50 = 760.0 nM 6.12 Displacement of [3H]AMPA from Ionotropic glutamate receptor AMPA of rat cortical... 10843235
Rattus norvegicus IC50 = 1800.0 nM 5.75 The compound was tested for its inhibition of currents generated by 50 uM Kainat... 10741560
Xenopus sp. IC50 = 1800.0 nM 5.75 Inhibition of currents generated by 50 uM kainate in Xenopus oocytes injected wi... 11354378
Glutamate receptor ionotropic, AMPA IC50 = 1800.0 nM 5.75 Antagonistic activity against Ionotropic glutamate receptor AMPA using kainate-e... 11133083
Glutamate receptor ionotropic, kainate IC50 = 1800.0 nM 5.75 Inhibitory activity against generation of currents by 50 uM kainate in Xenopus o... 10843235
Glutamate NMDA receptor IC50 = 3000.0 nM 5.52 In vitro affinity for N-methyl-D-aspartate glutamate receptor 1 using [3H]5,7-di... 10741560
Glutamate NMDA receptor IC50 = 3000.0 nM 5.52 In vitro binding affinity towards NMDA glutamate receptor using [3H]5,7-dichloro... 11206442
Glutamate NMDA receptor IC50 = 3000.0 nM 5.52 In vitro binding affinity towards glycine modulatory site on the NMDA receptors ... 10571148
Glutamate NMDA receptor IC50 = 3000.0 nM 5.52 Displacement of [3H]DCKA from glycine NMDA receptor of rat cortical membranes 11354378
Glutamate NMDA receptor IC50 = 3000.0 nM 5.52 Binding affinity for N-methyl-D-aspartate glutamate receptor 11133083
Glutamate NMDA receptor IC50 = 3000.0 nM 5.52 Displacement of [3H]DCKA from N-methyl-D-aspartate glutamate receptor of rat cor... 10843235

Literature References

PubMed DOI Target Context # Activities
10843235 10.1016/s0960-894x(00)00181-5 Mus musculus 2
10741560 10.1016/s0960-894x(00)00054-8 Mus musculus 2
11133083 10.1016/s0960-894x(00)00561-8 Glutamate receptor ionotropic, AMPA 2
11354378 10.1016/s0960-894x(01)00180-9 Mus musculus 2
11354378 10.1016/s0960-894x(01)00180-9 Glutamate receptor ionotropic, AMPA 1
10843235 10.1016/s0960-894x(00)00181-5 Glutamate receptor ionotropic, kainate 1
10843235 10.1016/s0960-894x(00)00181-5 Glutamate NMDA receptor 1
10843235 10.1016/s0960-894x(00)00181-5 Glutamate receptor ionotropic, AMPA 1
11133083 10.1016/s0960-894x(00)00561-8 Mus musculus 1
11133083 10.1016/s0960-894x(00)00561-8 Glutamate NMDA receptor 1
11354378 10.1016/s0960-894x(01)00180-9 Xenopus sp. 1
11354378 10.1016/s0960-894x(01)00180-9 Glutamate NMDA receptor 1
10741560 10.1016/s0960-894x(00)00054-8 Glutamate receptor ionotropic, AMPA 1
10571148 10.1016/s0960-894x(99)00502-8 Mus musculus 1
10571148 10.1016/s0960-894x(99)00502-8 Glutamate NMDA receptor 1
10571148 10.1016/s0960-894x(99)00502-8 Glutamate receptor ionotropic, AMPA 1
11206442 10.1016/s0960-894x(00)00592-8 Mus musculus 1
11206442 10.1016/s0960-894x(00)00592-8 Glutamate NMDA receptor 1
11206442 10.1016/s0960-894x(00)00592-8 Glutamate receptor ionotropic, AMPA 1
10741560 10.1016/s0960-894x(00)00054-8 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine