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Compound Detail

CHEMBL3742450

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Cn1nc(O)c(CC(N)C(=O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3742450
Phase Preclinical
Structure Type MOL
InChI Key INIGHNGDJJNUCU-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

186.2
MW (Da)
-1.52
ALogP
6
HBA
3
HBD
114.3
PSA (Ų)
0.53
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 C6H10N4O3
MW 186.17
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.05

Activity Summary

Ki 6 meas. best 5.71
EC50 2 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL3503
 Ki 5.71 5.535 1970.0 2
Glutamate receptor ionotropic AMPA
CHEMBL2096670
 Ki 5.51 5.51 3100.0 1
Glutamate receptor 3
CHEMBL3504
 Ki 5.31 5.31 4890.0 1
Glutamate receptor 4
CHEMBL3505
 Ki 4.94 4.94 11600.0 1
Glutamate receptor 1
CHEMBL3753
 Ki 4.14 4.14 73000.0 1
Glutamate receptor 4
CHEMBL3190
 EC50 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 2 Ki = 1970.0 nM 5.71 Displacement of (RS)-[3H]AMPA from recombinant rat GluA2-ABD expressed in baculo... 30943028
Glutamate receptor ionotropic AMPA Ki = 3100.0 nM 5.51 Binding affinity to AMPA receptor (unknown origin) assessed as inhibition consta... 38699796
Glutamate receptor 2 Ki = 4380.0 nM 5.36 Displacement of (RS)-[3H]AMPA from recombinant rat GluA2(R) expressed in baculov... 30943028
Glutamate receptor 3 Ki = 4890.0 nM 5.31 Displacement of (RS)-[3H]AMPA from recombinant rat GluA3 expressed in baculoviru... 30943028
Glutamate receptor 4 Ki = 11600.0 nM 4.94 Displacement of (RS)-[3H]AMPA from recombinant rat GluA4 expressed in baculoviru... 30943028
Glutamate receptor 1 Ki = 73000.0 nM 4.14 Displacement of (RS)-[3H]AMPA from recombinant rat GluA1 expressed in baculoviru... 30943028
Glutamate receptor 4 EC50 = 100000.0 nM 4.0 Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells as... 30943028
Glutamate receptor 4 EC50 = 100000.0 nM 4.0 Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells as... 30943028

Literature References

PubMed DOI Target Context # Activities
30943028 10.1021/acs.jmedchem.8b01986 Glutamate receptor 2 4
30943028 10.1021/acs.jmedchem.8b01986 Glutamate receptor 4 3
30943028 10.1021/acs.jmedchem.8b01986 Glutamate receptor 3 3
30943028 10.1021/acs.jmedchem.8b01986 Glutamate receptor 1 2
38699796 10.1021/acs.jmedchem.4c00652 Glutamate receptor ionotropic AMPA 1
38699796 10.1021/acs.jmedchem.4c00652 Glutamate [NMDA] receptor 1
38699796 10.1021/acs.jmedchem.4c00652 Unchecked 1

Data from ChEMBL 36 via Core Engine