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Compound Detail

CHEMBL4556711

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CCCn1nnc(O)c1CC(N)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4556711
Phase Preclinical
Structure Type MOL
InChI Key USYLWLCSVZBRGM-UHFFFAOYSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

214.2
MW (Da)
-0.65
ALogP
6
HBA
3
HBD
114.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H14N4O3
MW 214.22
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.78

Activity Summary

Ki 4 meas. best 5.49
EC50 2 meas. best 4.29
IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL3503
 Ki 5.49 5.49 3250.0 1
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 5.3 5.29 5011.9 2
Glutamate receptor 3
CHEMBL3504
 Ki 4.92 4.92 11900.0 1
Glutamate receptor 4
CHEMBL3190
 EC50 4.29 4.29 51000.0 2
Glutamate receptor 1
CHEMBL3753
 Ki 4.27 4.27 54100.0 1
Glutamate receptor 4
CHEMBL3505
 Ki 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 2 Ki = 3250.0 nM 5.49 Displacement of (RS)-[3H]AMPA from recombinant rat GluA2(R) expressed in baculov... 30943028
Glutamate receptor ionotropic, AMPA IC50 = 5011.87 nM 5.3 Displacement of [3H]AMPA from AMPA receptor in rat brain synaptic cortical membr... 30943028
Glutamate receptor ionotropic, AMPA IC50 = 5200.0 nM 5.28 Displacement of [3H]AMPA from AMPA receptor in rat brain synaptic cortical membr... 30943028
Glutamate receptor 3 Ki = 11900.0 nM 4.92 Displacement of (RS)-[3H]AMPA from recombinant rat GluA3 expressed in baculoviru... 30943028
Glutamate receptor 4 EC50 = 51286.14 nM 4.29 Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells as... 30943028
Glutamate receptor 4 EC50 = 51000.0 nM 4.29 Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells as... 30943028
Glutamate receptor 1 Ki = 54100.0 nM 4.27 Displacement of (RS)-[3H]AMPA from recombinant rat GluA1 expressed in baculoviru... 30943028
Glutamate receptor 4 Ki = 100000.0 nM 4.0 Displacement of (RS)-[3H]AMPA from recombinant rat GluA4 expressed in baculoviru... 30943028

Literature References

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

Data from ChEMBL 36 via Core Engine