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Compound Detail

CHEMBL173031

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O=C(O)[C@H]1C[C@@H](Cc2nnn[nH]2)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173031
Phase Preclinical
Structure Type MOL
InChI Key FAAVTENFCLADRE-NTSWFWBYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

211.2
MW (Da)
-0.80
ALogP
5
HBA
3
HBD
103.8
PSA (Ų)
0.60
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 C8H13N5O2
MW 211.22
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.29

Activity Summary

IC50 14 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 IC50 7.77 6.0673 17.0 11
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 6.97 6.175 107.0 2
Unchecked
CHEMBL612545
 IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor IC50 = 17.0 nM 7.77 Compound was tested in vitro for inhibition of binding of [3H]-CGS- 19755 radiol... 9871691
Glutamate NMDA receptor IC50 = 67.0 nM 7.17 Ability to inhibit [3H]-CGS- 19755 binding to NMDA receptor 1387167
Glutamate NMDA receptor IC50 = 107.0 nM 6.97 In vitro compound's ability to displace [3H]-CGS-19,755 binding as a measure of ... 1404235
Glutamate NMDA receptor IC50 = 107.0 nM 6.97 In vitro binding affinity against N-methyl-D-aspartate glutamate receptor using ... 1825117
Glutamate [NMDA] receptor IC50 = 107.0 nM 6.97 Tested in vitro for the affinity against NMDA receptor by examining its ability ... -
Glutamate NMDA receptor IC50 = 107.0 nM 6.97 Ability to inhibit [3H]-CGS- 19755 binding to NMDA receptor 1387167
Glutamate NMDA receptor IC50 = 1900.0 nM 5.72 Compound was tested for the antagonistic activity against depolarizations due to... 1387167
Glutamate NMDA receptor IC50 = 2393.0 nM 5.62 Ability to inhibit [3H]-CGS- 19755 binding to NMDA receptor 1387167
Glutamate NMDA receptor IC50 = 4200.0 nM 5.38 Compound was tested in vitro for its ability to inhibit depolarizations induced ... 9871691
Unchecked IC50 = 4200.0 nM 5.38 In vitro inhibition of 40 uM NMDA induced depolarization in mouse cortical slice... 1404235
Glutamate NMDA receptor IC50 = 4200.0 nM 5.38 Compound was evaluated in vitro in a cortical-wedge preparation for the antagoni... 1825117
Glutamate [NMDA] receptor IC50 = 4200.0 nM 5.38 Tested in vitro for the affinity against NMDA receptor in a cortical wedge assay -
Glutamate NMDA receptor IC50 = 39100.0 nM 4.41 Compound was tested for the antagonistic activity against depolarizations due to... 1387167
Glutamate NMDA receptor IC50 = 42000.0 nM 4.38 Compound was tested for the antagonistic activity against depolarizations due to... 1387167

Literature References

PubMed DOI Target Context # Activities
1387167 10.1021/jm00095a004 Glutamate NMDA receptor 6
9871691 10.1016/s0960-894x(98)00038-9 Glutamate NMDA receptor 2
1825117 10.1021/jm00105a016 Glutamate NMDA receptor 2
- 10.1016/S0960-894X(00)80089-X Glutamate [NMDA] receptor 2
9871691 10.1016/s0960-894x(98)00038-9 Mus musculus 1
1404235 10.1021/jm00097a012 Glutamate NMDA receptor 1
1404235 10.1021/jm00097a012 Unchecked 1
1404235 10.1021/jm00097a012 Mus musculus 1
1825117 10.1021/jm00105a016 Rattus norvegicus 1
1825117 10.1021/jm00105a016 Mus musculus 1
- 10.1016/S0960-894X(00)80089-X Mus musculus 1

Data from ChEMBL 36 via Core Engine