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Compound Detail

CHEMBL12242

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O=[N+]([O-])c1cc(C(O)P(=O)(O)O)c2nc(O)c(O)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12242
Phase Preclinical
Structure Type MOL
InChI Key DXMSFQCLDURRBX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

317.1
MW (Da)
0.12
ALogP
8
HBA
5
HBD
187.1
PSA (Ų)
0.30
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H8N3O8P
MW 317.15
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate [NMDA] receptor IC50 = 1.2 nM 8.92 In vitro inhibitory activity at 1 uM concentration against N-methyl-D-aspartate ... 11909726

Literature References

PubMed DOI Target Context # Activities
11909726 10.1016/s0960-894x(02)00074-4 Glutamate [NMDA] receptor 1
11909726 10.1016/s0960-894x(02)00074-4 Mus musculus 1

Data from ChEMBL 36 via Core Engine