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Compound Detail

CHEMBL14712

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CN1CCCC12c1ccccc1-c1nc(O)c3nccn3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL14712
Phase Preclinical
Structure Type MOL
InChI Key PRRDAGLZCPRXTP-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
2.38
ALogP
5
HBA
1
HBD
53.7
PSA (Ų)
0.69
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 C17H16N4O
MW 292.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.08

Activity Summary

IC50 9 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 7.07 6.5375 86.0 4
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.76 6.46 172.0 4
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA IC50 = 86.0 nM 7.07 In vitro binding affinity towards ionotropic glutamate receptor AMPA using [3H]A... 10571148
Glutamate receptor ionotropic, AMPA IC50 = 86.0 nM 7.07 Displacement of [3H]AMPA from Ionotropic glutamate receptor AMPA of rat cortical... 10843235
Glutamate NMDA receptor IC50 = 172.0 nM 6.76 In vitro binding affinity towards glycine modulatory site on the NMDA receptors ... 10571148
Glutamate NMDA receptor IC50 = 172.0 nM 6.76 Displacement of [3H]DCKA from N-methyl-D-aspartate glutamate receptor of rat cor... 10843235
Glutamate receptor ionotropic, AMPA IC50 = 200.0 nM 6.7 In vitro binding affinity towards ionotropic glutamate receptor AMPA using [3H]A... 10571148
Glutamate NMDA receptor IC50 = 420.0 nM 6.38 In vitro binding affinity towards glycine modulatory site on the NMDA receptors ... 10571148
Glutamate receptor ionotropic, kainate IC50 = 890.0 nM 6.05 Inhibitory activity against generation of currents by 50 uM kainate in Xenopus o... 10843235
Glutamate NMDA receptor IC50 = 1160.0 nM 5.94 In vitro binding affinity towards glycine modulatory site on the NMDA receptors ... 10571148
Glutamate receptor ionotropic, AMPA IC50 = 4900.0 nM 5.31 In vitro binding affinity towards ionotropic glutamate receptor AMPA using [3H]A... 10571148

Literature References

PubMed DOI Target Context # Activities
10571148 10.1016/s0960-894x(99)00502-8 Mus musculus 5
10571148 10.1016/s0960-894x(99)00502-8 Glutamate receptor ionotropic, AMPA 3
10571148 10.1016/s0960-894x(99)00502-8 Glutamate NMDA receptor 3
10843235 10.1016/s0960-894x(00)00181-5 Mus musculus 2
10843235 10.1016/s0960-894x(00)00181-5 Glutamate receptor ionotropic, AMPA 1
10843235 10.1016/s0960-894x(00)00181-5 Glutamate NMDA receptor 1
10843235 10.1016/s0960-894x(00)00181-5 Glutamate receptor ionotropic, kainate 1

Data from ChEMBL 36 via Core Engine