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Compound Detail

CHEMBL537478

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Br.O=[N+]([O-])c1cc(C(NCc2ccccc2)P(=O)(O)O)c2nc(O)c(O)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537478
Phase Preclinical
Structure Type MOL
InChI Key TXYFUUZVTQUIJR-UHFFFAOYSA-N
Parent Compound CHEMBL1188850
Active Moiety CHEMBL1188850
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
1.92
ALogP
8
HBA
5
HBD
178.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16BrN4O7P
MW 487.20
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 8.82 8.82 1.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate [NMDA] receptor IC50 = 1.5 nM 8.82 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