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Compound Detail

CHEMBL310014

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O=C(O)c1nc2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310014
Phase Preclinical
Structure Type MOL
InChI Key ABINBWFVNGKXMJ-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

309.6
MW (Da)
1.24
ALogP
8
HBA
2
HBD
143.8
PSA (Ų)
0.53
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 C10H4ClN5O5
MW 309.63
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.63

Activity Summary

Ki 8 meas. best 5.92
IC50 3 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 Ki 5.92 5.92 1200.0 4
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 Ki 5.66 5.66 2200.0 1
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 5.66 5.66 2200.0 2
Unchecked
CHEMBL612545
 Ki 5.66 5.66 2200.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.75 4.75 17800.0 1
Mus musculus
CHEMBL375
 IC50 4.12 4.12 75000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA Ki = 1200.0 nM 5.92 Binding selectivity towards Ionotropic glutamate receptor AMPA was determined by... 12954059
Glutamate receptor ionotropic, AMPA Ki = 1200.0 nM 5.92 Binding affinity towards ionotropic glutamate receptor AMPA in rat cortical memb... 10395489
Glutamate receptor ionotropic, AMPA Ki = 1200.0 nM 5.92 Compound was evaluated for inhibition of binding of [3H]AMPA to specific binding... 11052786
Glutamate receptor ionotropic, AMPA Ki = 1200.0 nM 5.92 Binding affinity at ionotropic glutamate receptor AMPA in rat cortical membranes... 11543685
Glutamate receptor ionotropic, NMDA 1 Ki = 2200.0 nM 5.66 Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determ... 12954059
Glutamate receptor ionotropic, NMDA 1 Ki = 2200.0 nM 5.66 Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortic... 10395489
Unchecked Ki = 2200.0 nM 5.66 Compound was evaluated for inhibition of binding of [3H]glycine to specific bind... 11052786
Glutamate receptor ionotropic, kainate Ki = 2200.0 nM 5.66 Inhibition of specific binding of [3H]KA at kainate receptor in rat brain membra... 11543685
Glutamate NMDA receptor IC50 = 17800.0 nM 4.75 Inhibition of [3H]-(+)-MK-801 binding to NMDA receptor ion-channel complex of ra... 11543685
Mus musculus IC50 = 75000.0 nM 4.12 Ability to inhibit depolarizations induced by AMPA in mouse cortical wedge prepa... 11052786
Mus musculus IC50 = 75000.0 nM 4.12 Ability to inhibit depolarizations induced by NMDA in mouse cortical wedge prepa... 11052786

Literature References

PubMed DOI Target Context # Activities
11052786 10.1021/jm0009686 Mus musculus 2
11543685 10.1021/jm010862q Glutamate receptor ionotropic, kainate 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, NMDA 1 1
10395489 10.1021/jm981102r Glutamate receptor ionotropic, AMPA 1
11052786 10.1021/jm0009686 Glutamate receptor ionotropic, AMPA 1
11052786 10.1021/jm0009686 Unchecked 1
11052786 10.1021/jm0009686 Glutamate receptor ionotropic, kainate 1
11543685 10.1021/jm010862q Glutamate receptor ionotropic, AMPA 1
11543685 10.1021/jm010862q Glutamate NMDA receptor 1

Data from ChEMBL 36 via Core Engine