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Compound Detail

CHEMBL406333

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O=C(O)[C@@H]1NCC[C@H]2CC(CCc3nnn[nH]3)CC[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL406333
Phase Preclinical
Structure Type MOL
InChI Key MHRIUYCCKVAWOZ-CATGTTOSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
0.61
ALogP
5
HBA
3
HBD
103.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H21N5O2
MW 279.34
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor IC50 = 12800.0 nM 4.89 Binding affinity at N-methyl-D-aspartate glutamate receptor in rat cortical tiss... 8667365

Literature References

PubMed DOI Target Context # Activities
8667365 10.1021/jm950912p Glutamate NMDA receptor 2
8667365 10.1021/jm950912p Glutamate receptor ionotropic, AMPA 2
8667365 10.1021/jm950912p Glutamate receptor ionotropic, kainate 2

Data from ChEMBL 36 via Core Engine