Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL323335

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323335
Phase Preclinical
Structure Type MOL
InChI Key YUVRBZPHIDJESL-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

252.1
MW (Da)
0.86
ALogP
8
HBA
2
HBD
152.5
PSA (Ų)
0.59
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 C8H4N4O6
MW 252.14
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.10

Activity Summary

IC50 6 meas. best 6.77
EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.77 6.5775 170.0 4
Glutamate receptor ionotropic, NMDA 2C
CHEMBL401
 IC50 6.77 6.585 170.0 2
Glutamate receptor ionotropic, NMDA 2C
CHEMBL401
 EC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, NMDA 2C IC50 = 170.0 nM 6.77 Compound was evaluated for in vitro inhibition of [3H]L-689,560 at NMDA receptor... 7990104
Glutamate NMDA receptor IC50 = 170.0 nM 6.77 Affinity for the glycine binding site on rat N-methyl-D-aspartate glutamate rece... 9406596
Glutamate NMDA receptor IC50 = 170.0 nM 6.77 Displacement of [3H]L-689,560 from NMDA receptor glycine site of rat brain membr... -
Glutamate NMDA receptor IC50 = 170.0 nM 6.77 Tested for the binding affinity at glycine recognition site of the NMDA receptor... -
Glutamate receptor ionotropic, NMDA 2C EC50 = 400.0 nM 6.4 Compound was evaluated for in vitro inhibition of [3H]-GABA release at NMDA rece... 7990104
Glutamate receptor ionotropic, NMDA 2C IC50 = 400.0 nM 6.4 Compound was evaluated for in vitro inhibition of cortical slice release at NMDA... 7990104
Glutamate NMDA receptor IC50 = 1000.0 nM 6.0 In vitro inhibition of [3H]glycine at NMDA receptor 7990104

Literature References

PubMed DOI Target Context # Activities
7990104 10.1021/jm00050a001 Glutamate receptor ionotropic, NMDA 2C 3
7990104 10.1021/jm00050a001 Mus musculus 2
- 10.1016/S0960-894X(00)80093-1 Mus musculus 2
7990104 10.1021/jm00050a001 Glutamate NMDA receptor 1
9406596 10.1021/jm970417o Albumin 1
9406596 10.1021/jm970417o Rattus norvegicus 1
9406596 10.1021/jm970417o Glutamate NMDA receptor 1
- 10.1016/S0960-894X(01)80897-0 Glutamate NMDA receptor 1
- 10.1016/S0960-894X(01)80897-0 Rattus norvegicus 1
- 10.1016/S0960-894X(01)80897-0 No relevant target 1
- 10.1016/S0960-894X(00)80093-1 Glutamate NMDA receptor 1
- 10.1016/S0960-894X(00)80093-1 Rattus norvegicus 1
- 10.1016/S0960-894X(00)80093-1 Unchecked 1

Data from ChEMBL 36 via Core Engine