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Compound Detail

CHEMBL302783

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N[C@H](CCCCCP(=O)(O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302783
Phase Preclinical
Structure Type MOL
InChI Key MYDMWESTDPJANS-ZCFIWIBFSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

225.2
MW (Da)
0.14
ALogP
3
HBA
4
HBD
120.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H16NO5P
MW 225.18
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.11

Activity Summary

Ki 7 meas. best 7.12
IC50 4 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.12 5.915 76.0 4
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 6.34 5.65 461.0 2
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 6.31 6.31 490.0 1
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 6.07 6.07 850.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.04 6.04 912.0 1
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 5.38 5.38 4140.0 1
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 5.19 5.19 6420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 76.0 nM 7.12 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate [NMDA] receptor IC50 = 461.0 nM 6.34 Tested in vitro for the affinity against NMDA receptor by examining its ability ... -
Glutamate NMDA receptor; Grin1/Grin2a Ki = 490.0 nM 6.31 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 640.0 nM 6.19 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 850.0 nM 6.07 Inhibition of FTO (unknown origin) demethylation activity using m6A7-Broccoli RN... 34792334
Glutamate NMDA receptor IC50 = 912.0 nM 6.04 Inhibition of [3H]-CGS- 19755 binding to N-methyl-D-aspartic acid receptors in r... 2549246
Unchecked Ki = 2660.0 nM 5.58 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 4140.0 nM 5.38 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 6420.0 nM 5.19 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate [NMDA] receptor IC50 = 11100.0 nM 4.96 Tested in vitro for the affinity against NMDA receptor in a cortical wedge assay -
Unchecked Ki = 17100.0 nM 4.77 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
- 10.1016/S0960-894X(00)80089-X Glutamate [NMDA] receptor 2
2549246 10.1021/jm00129a025 Mus musculus 2
- 10.1016/S0960-894X(00)80089-X Mus musculus 1
2549246 10.1021/jm00129a025 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
17417631 10.1038/nchembio873 Unchecked 1
34792334 10.1021/acs.jmedchem.1c01694 RNA demethylase ALKBH5 1
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase FTO 1
34792334 10.1021/acs.jmedchem.1c01694 Unchecked 1

Data from ChEMBL 36 via Core Engine