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Compound Detail

CHEMBL552664

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Cl.O=[N+]([O-])c1cc(C(NCC2CCCCC2)P(=O)(O)O)c2nc(O)c(O)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552664
Phase Preclinical
Structure Type MOL
InChI Key BPJHFWNGTXSIDK-UHFFFAOYSA-N
Parent Compound CHEMBL1194448
Active Moiety CHEMBL1194448
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.3
MW (Da)
2.30
ALogP
8
HBA
5
HBD
178.9
PSA (Ų)
0.27
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 C16H22ClN4O7P
MW 448.80
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate [NMDA] receptor IC50 = 3.0 nM 8.52 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