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Compound Detail

CHEMBL47277

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O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47277
Phase Preclinical
Structure Type MOL
InChI Key CUVGUPIVTLGRGI-SSDOTTSWSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

252.2
MW (Da)
-1.09
ALogP
4
HBA
4
HBD
110.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H17N2O5P
MW 252.21
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness -0.08

Activity Summary

Ki 7 meas. best 7.39
IC50 4 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 7.39 7.39 41.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 7.3 7.3 50.0 1
Unchecked
CHEMBL612545
 Ki 7.19 6.19 65.0 4
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 7.07 6.78 86.0 2
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 6.57 6.57 270.0 1
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 6.2 6.2 630.0 1
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2a Ki = 41.0 nM 7.39 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor IC50 = 50.0 nM 7.3 In vitro inhibition of [3H]CPP binding to NMDA receptor. 8648608
Unchecked Ki = 65.0 nM 7.19 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate [NMDA] receptor IC50 = 86.0 nM 7.07 Tested for the inhibitory activity by the inhibition of excitatory [3H]CGS-19,75... -
Glutamate NMDA receptor; Grin1/Grin2b Ki = 270.0 nM 6.57 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate [NMDA] receptor IC50 = 321.0 nM 6.49 Tested for the inhibitory activity by the inhibition of excitatory L-[3H]Glutama... -
Unchecked Ki = 430.0 nM 6.37 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 630.0 nM 6.2 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate receptor ionotropic, AMPA IC50 = 1600.0 nM 5.8 Inhibition of AMPA induced electrophysiological responses in rat cortical slices... 8648608
Unchecked Ki = 1990.0 nM 5.7 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 3160.0 nM 5.5 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853

Literature References

PubMed DOI Target Context # Activities
15801853 10.1021/jm0492498 Unchecked 4
8648608 10.1021/jm950826p Glutamate receptor ionotropic, AMPA 2
- 10.1016/S0960-894X(00)80086-4 Glutamate [NMDA] receptor 2
8648608 10.1021/jm950826p Glutamate NMDA receptor 1
15801853 10.1021/jm0492498 Glutamate NMDA receptor; Grin1/Grin2a 1
15801853 10.1021/jm0492498 Glutamate NMDA receptor; Grin1/Grin2b 1
15801853 10.1021/jm0492498 Glutamate NMDA receptor; Grin1/Grin2c 1
19042134 10.1016/j.bmc.2008.11.015 Glutamate NMDA receptor 1

Data from ChEMBL 36 via Core Engine