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Compound Detail

CHEMBL4529665

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CCn1nnc(O)c1CC(N)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529665
Phase Preclinical
Structure Type MOL
InChI Key ROBLGUMDXHEHOO-UHFFFAOYSA-N
7
Targets
11
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
-1.04
ALogP
6
HBA
3
HBD
114.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H12N4O3
MW 200.20
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.75

Activity Summary

Ki 6 meas. best 6.5
EC50 3 meas. best 4.46
IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL3503
 Ki 6.5 6.325 320.0 2
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 6.03 6.02 933.2 2
Glutamate receptor ionotropic AMPA
CHEMBL2096670
 Ki 6.01 6.01 980.0 1
Glutamate receptor 3
CHEMBL3504
 Ki 5.72 5.72 1910.0 1
Glutamate receptor 1
CHEMBL3753
 Ki 5.04 5.04 9020.0 1
Glutamate receptor 4
CHEMBL3505
 Ki 5.02 5.02 9470.0 1
Glutamate receptor 4
CHEMBL3190
 EC50 4.46 4.46 34673.7 2
Glutamate receptor 2
CHEMBL3503
 EC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 2 Ki = 320.0 nM 6.5 Displacement of (RS)-[3H]AMPA from recombinant rat GluA2-ABD expressed in baculo... 30943028
Glutamate receptor 2 Ki = 710.0 nM 6.15 Displacement of (RS)-[3H]AMPA from recombinant rat GluA2(R) expressed in baculov... 30943028
Glutamate receptor ionotropic, AMPA IC50 = 933.25 nM 6.03 Displacement of [3H]AMPA from AMPA receptor in rat brain synaptic cortical membr... 30943028
Glutamate receptor ionotropic, AMPA IC50 = 980.0 nM 6.01 Displacement of [3H]AMPA from AMPA receptor in rat brain synaptic cortical membr... 30943028
Glutamate receptor ionotropic AMPA Ki = 980.0 nM 6.01 Binding affinity to AMPA receptor (unknown origin) assessed as inhibition consta... 38699796
Glutamate receptor 3 Ki = 1910.0 nM 5.72 Displacement of (RS)-[3H]AMPA from recombinant rat GluA3 expressed in baculoviru... 30943028
Glutamate receptor 1 Ki = 9020.0 nM 5.04 Displacement of (RS)-[3H]AMPA from recombinant rat GluA1 expressed in baculoviru... 30943028
Glutamate receptor 4 Ki = 9470.0 nM 5.02 Displacement of (RS)-[3H]AMPA from recombinant rat GluA4 expressed in baculoviru... 30943028
Glutamate receptor 4 EC50 = 34673.69 nM 4.46 Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells as... 30943028
Glutamate receptor 4 EC50 = 35000.0 nM 4.46 Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells as... 30943028
Glutamate receptor 2 EC50 = 65000.0 nM 4.19 Agonist activity at rat GluA2(Q) receptor expressed in Xenopus laevis oocytes as... 30943028

Literature References

PubMed DOI Target Context # Activities
30943028 10.1021/acs.jmedchem.8b01986 Glutamate receptor 2 5
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
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