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Compound Detail

CHEMBL305534

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O=C(O)CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305534
Phase Preclinical
Structure Type MOL
InChI Key DRXNDLSRCBVINN-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
0.86
ALogP
7
HBA
2
HBD
140.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N4O6
MW 344.28
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.21

Activity Summary

Ki 6 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2096617
 Ki 6.48 6.48 330.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3683
 Ki 5.92 5.92 1200.0 1
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 Ki 5.62 5.62 2400.0 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3684
 Ki 5.6 5.6 2500.0 1
Glutamate receptor ionotropic kainate
CHEMBL2109241
 Ki 5.28 5.28 5200.0 1
Glutamate receptor ionotropic, kainate 5
CHEMBL2675
 Ki 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA Ki = 330.0 nM 6.48 Compound was tested for binding affinity against Ionotropic glutamate receptor A... -
Glutamate receptor ionotropic, kainate 2 Ki = 1200.0 nM 5.92 Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate 12127516
Glutamate receptor ionotropic, kainate 1 Ki = 2400.0 nM 5.62 Binding affinity towards cloned human GluR5 subunit stably expressed in cultured... 12127516
Glutamate receptor ionotropic, kainate 3 Ki = 2500.0 nM 5.6 Binding affinity towards cloned human GluR7 subunit stably expressed in cultured... 12127516
Glutamate receptor ionotropic kainate Ki = 5200.0 nM 5.28 Compound was tested for binding affinity against Ionotropic glutamate receptor k... -
Glutamate receptor ionotropic, kainate 5 Ki = 25000.0 nM 4.6 Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured... 12127516

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(96)00534-3 Mus musculus 2
12127516 10.1016/s0960-894x(02)00335-9 Glutamate receptor ionotropic, kainate 1 1
12127516 10.1016/s0960-894x(02)00335-9 Glutamate receptor ionotropic, kainate 2 1
12127516 10.1016/s0960-894x(02)00335-9 Glutamate receptor ionotropic, kainate 3 1
12127516 10.1016/s0960-894x(02)00335-9 Glutamate receptor ionotropic, kainate 5 1
- 10.1016/S0960-894X(96)00534-3 Glutamate receptor ionotropic, AMPA 1
- 10.1016/S0960-894X(96)00534-3 Glutamate receptor ionotropic, NMDA 2C 1
- 10.1016/S0960-894X(96)00534-3 Glutamate receptor ionotropic kainate 1

Data from ChEMBL 36 via Core Engine