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Compound Detail

CHEMBL274588

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O=C(O)c1nc2c(O)nc3cc(Cl)c(Cl)cc3n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274588
Phase Preclinical
Structure Type MOL
InChI Key GDAQQIJFABGZJS-UHFFFAOYSA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

299.1
MW (Da)
1.99
ALogP
6
HBA
2
HBD
100.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H4Cl2N4O3
MW 299.07
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.26

Activity Summary

Ki 8 meas. best 7.13
EC50 2 meas. best 6.52
IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic AMPA
CHEMBL2096670
 Ki 7.13 6.51 74.0 2
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 7.13 7.13 74.0 3
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.52 6.52 300.0 1
Glutamate [NMDA] receptor
CHEMBL2094124
 EC50 6.52 6.52 300.0 1
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 EC50 6.52 6.52 300.0 1
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 Ki 5.89 5.89 1300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, NMDA 1 Ki = 74.0 nM 7.13 Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determ... 12954059
Glutamate receptor ionotropic, NMDA 1 Ki = 74.0 nM 7.13 The compound was tested for its binding affinity towards Glycine/NMDA receptor i... 10395489
Glutamate receptor ionotropic, NMDA 1 Ki = 74.0 nM 7.13 Inhibition by displacing [3H]-Glycine of N-methyl-D-aspartate glutamate receptor... 11855983
Glutamate receptor ionotropic AMPA Ki = 74.0 nM 7.13 Displacement of [3H]glycine from AMPA receptor (unknown origin) 34998058
Glutamate receptor ionotropic, NMDA 1 EC50 = 300.0 nM 6.52 Functional antagonism at the NMDA receptor-ion channel complex was demonstarted ... 10395489
Glutamate [NMDA] receptor EC50 = 300.0 nM 6.52 Displacement of [3H]MK-801 from NMDA receptor (unknown origin) 34998058
Glutamate NMDA receptor IC50 = 300.0 nM 6.52 Inhibition of stimulated [3H](+)-MK-801 binding to N-methyl-D-aspartate glutamat... 11855983
Glutamate receptor ionotropic, AMPA Ki = 1300.0 nM 5.89 Binding selectivity towards Ionotropic glutamate receptor AMPA was determined by... 12954059
Glutamate receptor ionotropic, AMPA Ki = 1300.0 nM 5.89 Binding affinity towards ionotropic glutamate receptor AMPA in rat cortical memb... 10395489
Glutamate receptor ionotropic, AMPA Ki = 1300.0 nM 5.89 Displacement of [3H]AMPA from Ionotropic glutamate receptor AMPA in rat cortical... 11855983
Glutamate receptor ionotropic AMPA Ki = 1300.0 nM 5.89 Displacement of [3H]AMPA from AMPA receptor (unknown origin) 34998058

Literature References

PubMed DOI Target Context # Activities
10395489 10.1021/jm981102r Glutamate receptor ionotropic, NMDA 1 2
34998058 10.1016/j.ejmech.2021.114085 Glutamate receptor ionotropic AMPA 2
12954059 10.1021/jm030833a Glutamate receptor ionotropic, AMPA 1
12954059 10.1021/jm030833a Glutamate receptor ionotropic, NMDA 1 1
10395489 10.1021/jm981102r Glutamate receptor ionotropic, AMPA 1
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
34998058 10.1016/j.ejmech.2021.114085 Glutamate [NMDA] receptor 1

Data from ChEMBL 36 via Core Engine