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Compound Detail

CHEMBL273636

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C[C@H](NC(c1cccc2nc(O)c(O)nc12)P(=O)(O)O)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273636
Phase Preclinical
Structure Type MOL
InChI Key XXZGNAZRWCBSBK-WFVOFKTRSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

454.2
MW (Da)
3.33
ALogP
6
HBA
5
HBD
135.8
PSA (Ų)
0.37
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 C17H17BrN3O5P
MW 454.22
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.50

Activity Summary

Ki 7 meas. best 8.27
IC50 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 8.27 8.27 5.4 1
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 8.1 8.1 8.0 1
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 7.94 7.94 11.6 1
Unchecked
CHEMBL612545
 Ki 7.43 6.125 37.0 4
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 7.17 7.17 67.0 1
Glutamate NMDA receptor; GRIN1/GRIN2A
CHEMBL1907604
 IC50 6.57 6.57 270.0 1
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 IC50 4.53 4.53 29600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2a Ki = 5.4 nM 8.27 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate [NMDA] receptor IC50 = 8.0 nM 8.1 In vitro inhibitory activity at 1 uM concentration against N-methyl-D-aspartate ... 11909726
Glutamate NMDA receptor; Grin1/Grin2c Ki = 11.6 nM 7.94 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 37.0 nM 7.43 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 67.0 nM 7.17 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; GRIN1/GRIN2A IC50 = 270.0 nM 6.57 Inhibitory activity against Xenopus laevis oocyte expressing 1A/2A heteromeric h... 11909726
Unchecked Ki = 470.0 nM 6.33 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 3190.0 nM 5.5 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 5780.0 nM 5.24 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 29600.0 nM 4.53 Inhibitory activity against Xenopus laevis oocyte expressing 1A/2B heteromeric h... 11909726

Literature References

PubMed DOI Target Context # Activities
15801853 10.1021/jm0492498 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
11909726 10.1016/s0960-894x(02)00074-4 Glutamate [NMDA] receptor 1
11909726 10.1016/s0960-894x(02)00074-4 Glutamate NMDA receptor; GRIN1/GRIN2A 1
11909726 10.1016/s0960-894x(02)00074-4 Glutamate NMDA receptor; GRIN1/GRIN2B 1
11909726 10.1016/s0960-894x(02)00074-4 Mus musculus 1
11909726 10.1016/s0960-894x(02)00074-4 Glutamate receptor ionotropic, NMDA 3A 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
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine