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Compound Detail

CHEMBL322916

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O=C(O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4cccn4)cc3n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322916
Phase Preclinical
Structure Type MOL
InChI Key AUNOZCKVIWDKEK-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
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 -1.99

Activity Summary

Ki 6 meas. best 6.07
IC50 4 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 Ki 6.07 5.6033 860.0 3
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 6.07 5.675 860.0 2
Glutamate receptor ionotropic, AMPA
CHEMBL2096617
 IC50 5.52 5.52 3000.0 1
Glutamate NMDA receptor
CHEMBL1907608
 Ki 5.28 5.28 5300.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.78 4.78 16800.0 1
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA Ki = 860.0 nM 6.07 Binding selectivity towards Ionotropic glutamate receptor AMPA was determined by... 12954059
Glutamate receptor ionotropic, NMDA 1 Ki = 860.0 nM 6.07 Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determ... 12954059
Glutamate receptor ionotropic, AMPA IC50 = 3000.0 nM 5.52 Antagonism at ionotropic glutamate receptor AMPA in mouse cortical wedge prepara... 11543685
Glutamate receptor ionotropic, AMPA Ki = 4300.0 nM 5.37 Binding selectivity towards Ionotropic glutamate receptor AMPA was determined by... 12954059
Glutamate receptor ionotropic, AMPA Ki = 4300.0 nM 5.37 Binding affinity at ionotropic glutamate receptor AMPA in rat cortical membranes... 11543685
Glutamate receptor ionotropic, NMDA 1 Ki = 5300.0 nM 5.28 Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determ... 12954059
Glutamate NMDA receptor Ki = 5300.0 nM 5.28 Ability to displace [3H]glycine from NMDA receptor in rat corticaln membranes 11543685
Glutamate NMDA receptor IC50 = 16800.0 nM 4.78 Inhibition of [3H]-(+)-MK-801 binding to NMDA receptor ion-channel complex of ra... 11543685
Glutamate receptor ionotropic, kainate IC50 = 20000.0 nM 4.7 Inhibition of [3H]KA binding to kainate receptor of rat brain membranes 11543685

Literature References

PubMed DOI Target Context # Activities
12954059 10.1021/jm030833a Glutamate receptor ionotropic, AMPA 2
12954059 10.1021/jm030833a Glutamate receptor ionotropic, NMDA 1 2
11543685 10.1021/jm010862q Glutamate receptor ionotropic, AMPA 2
11543685 10.1021/jm010862q Glutamate NMDA receptor 2
11543685 10.1021/jm010862q Glutamate receptor ionotropic, kainate 1
11543685 10.1021/jm010862q Unchecked 1

Data from ChEMBL 36 via Core Engine