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Compound Detail

CHEMBL372643

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CCCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372643
Phase Preclinical
Structure Type MOL
InChI Key SFPCQXPSZCJTFF-UHFFFAOYSA-N
13
Targets
22
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
-0.60
ALogP
9
HBA
3
HBD
153.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14N6O4
MW 282.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.08

Activity Summary

EC50 10 meas. best 4.5
Ki 10 meas. best 9.14
IC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 4
CHEMBL3505
 Ki 9.14 9.14 0.7 1
Glutamate receptor 3
CHEMBL3504
 Ki 8.92 8.92 1.2 1
Glutamate receptor 2
CHEMBL3503
 Ki 8.8 8.8 1.6 1
Glutamate receptor 1
CHEMBL3753
 Ki 8.28 8.28 5.2 1
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 8.26 8.26 5.5 1
Glutamate receptor 4
CHEMBL3190
 Ki 6.13 6.13 732.0 1
Glutamate receptor 3
CHEMBL3595
 Ki 5.93 5.93 1180.0 1
Glutamate receptor 2
CHEMBL4016
 Ki 5.79 5.79 1610.0 1
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 5.6 5.6 2500.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2500.0 1
Glutamate receptor 1
CHEMBL2009
 Ki 5.29 5.29 5150.0 1
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 Ki 5.26 5.26 5450.0 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 EC50 4.5 4.5 32000.0 1
Unchecked
CHEMBL612545
 EC50 4.5 4.5 32000.0 1
Glutamate receptor 4
CHEMBL3190
 EC50 4.1 4.1 79000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 4 Ki = 0.73 nM 9.14 Displacement of [3H]AMPA from rat recombinant GluR4 expressed in Sf9 cells 17455929
Glutamate receptor 3 Ki = 1.2 nM 8.92 Displacement of [3H]AMPA from rat recombinant GluR3 expressed in Sf9 cells 17455929
Glutamate receptor 2 Ki = 1.6 nM 8.8 Displacement of [3H]AMPA from rat recombinant GluR2 expressed in Sf9 cells 17455929
Glutamate receptor 1 Ki = 5.2 nM 8.28 Displacement of [3H]AMPA from rat recombinant GluR1 expressed in Sf9 cells 17455929
Glutamate receptor ionotropic, kainate 1 Ki = 5.5 nM 8.26 Displacement of [3H]SYM 2081 from rat recombinant GluR5 expressed in Sf9 cells 17455929
Glutamate receptor 4 Ki = 732.0 nM 6.13 Binding affinity for ionotropic Glutamate receptor AMPA 4 expressed in Sf9 cells 15857151
Glutamate receptor 3 Ki = 1180.0 nM 5.93 Binding affinity for ionotropic Glutamate receptor AMPA 3 expressed in Sf9 cells 15857151
Glutamate receptor 2 Ki = 1610.0 nM 5.79 Binding affinity for ionotropic Glutamate receptor AMPA 2 expressed in Sf9 cells 15857151
Glutamate receptor ionotropic, AMPA IC50 = 2500.0 nM 5.6 Displacement of [3H]AMPA from Ionotropic glutamate receptor of in rat brain syna... 15857151
Unchecked IC50 = 2500.0 nM 5.6 Displacement of [3H]AMPA from AMPA receptor in rat synaptosomes 17455929
Glutamate receptor 1 Ki = 5150.0 nM 5.29 Binding affinity for ionotropic Glutamate receptor AMPA 1 expressed in Sf9 cells 15857151
Glutamate receptor ionotropic, kainate 1 Ki = 5450.0 nM 5.26 Binding affinity for kainate Glutamate receptor GluR5 expressed in Sf9 cells 15857151
Glutamate receptor ionotropic, kainate 3 EC50 = 32000.0 nM 4.5 In vitro activity at Ionotropic glutamate receptor using cortical wedge assays i... 15857151
Unchecked EC50 = 32000.0 nM 4.5 Activity at ionotropic GluR in rat cortical wedge by electrophysiology assay 17455929
Glutamate receptor 4 EC50 = 79000.0 nM 4.1 Agonist activity at GluR4 expressed in HEK293 cells by Fluo-4/Ca2+ assay 17672447

Literature References

PubMed DOI Target Context # Activities
17455929 10.1021/jm061439q Unchecked 3
17672447 10.1021/jm070532r Glutamate receptor 3 3
17672447 10.1021/jm070532r Glutamate receptor 2 3
17672447 10.1021/jm070532r Glutamate receptor 1 3
17672447 10.1021/jm070532r Glutamate receptor 4 3
15857151 10.1021/jm050014l Glutamate receptor 1 1
15857151 10.1021/jm050014l Glutamate receptor 2 1
15857151 10.1021/jm050014l Glutamate receptor 3 1
15857151 10.1021/jm050014l Glutamate receptor 4 1
15857151 10.1021/jm050014l Glutamate receptor ionotropic, kainate 1 1
15857151 10.1021/jm050014l Glutamate receptor ionotropic, AMPA 1
17455929 10.1021/jm061439q Glutamate NMDA receptor 1
17455929 10.1021/jm061439q Glutamate receptor 1 1
17455929 10.1021/jm061439q Glutamate receptor 2 1
17455929 10.1021/jm061439q Glutamate receptor 3 1
17455929 10.1021/jm061439q Glutamate receptor 4 1
17455929 10.1021/jm061439q Glutamate receptor ionotropic, kainate 1 1
15857151 10.1021/jm050014l Glutamate receptor ionotropic, kainate 3 1
15857151 10.1021/jm050014l Glutamate NMDA receptor 1
15857151 10.1021/jm050014l Glutamate receptor ionotropic, kainate 1

Data from ChEMBL 36 via Core Engine