Compound Detail

CHEMBL193087

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CC(C)n1nnc(-c2onc(O)c2CC(N)C(=O)O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL193087
Phase	Preclinical
Structure Type	MOL
InChI Key	JLSSNIZWTYHLRK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

282.3

MW (Da)

-0.43

ALogP

HBA

HBD

153.2

PSA (Å²)

0.66

QED

Ro5 Violations

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	-0.76

Activity Summary

EC50 10 meas. best 4.15

Ki 10 meas. best 8.62

IC50 2 meas. best 5.21

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor 4 CHEMBL3505	Ki	8.62	8.62	2.4	1
Glutamate receptor 2 CHEMBL3503	Ki	8.54	8.54	2.9	1
Glutamate receptor 3 CHEMBL3504	Ki	8.43	8.43	3.7	1
Glutamate receptor 1 CHEMBL3753	Ki	8.0	8.0	10.0	1
Glutamate receptor ionotropic, kainate 1 CHEMBL2919	Ki	7.51	7.51	31.0	1
Glutamate receptor 4 CHEMBL3190	Ki	5.63	5.63	2350.0	1
Glutamate receptor 2 CHEMBL4016	Ki	5.53	5.53	2930.0	1
Glutamate receptor 3 CHEMBL3595	Ki	5.43	5.43	3710.0	1
Glutamate receptor ionotropic, AMPA CHEMBL2093871	IC50	5.21	5.21	6200.0	1
Unchecked CHEMBL612545	IC50	5.21	5.21	6200.0	1
Glutamate receptor 1 CHEMBL2009	Ki	5.0	5.0	10000.0	1
Glutamate receptor ionotropic, kainate 1 CHEMBL1918	Ki	4.47	4.47	34200.0	1
Glutamate receptor ionotropic, kainate 3 CHEMBL3744	EC50	4.15	4.15	71000.0	1
Unchecked CHEMBL612545	EC50	4.15	4.15	71000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor 4	Ki	=	2.4	nM	8.62	Displacement of [3H]AMPA from rat recombinant GluR4 expressed in Sf9 cells	17455929
Glutamate receptor 2	Ki	=	2.9	nM	8.54	Displacement of [3H]AMPA from rat recombinant GluR2 expressed in Sf9 cells	17455929
Glutamate receptor 3	Ki	=	3.7	nM	8.43	Displacement of [3H]AMPA from rat recombinant GluR3 expressed in Sf9 cells	17455929
Glutamate receptor 1	Ki	=	10.0	nM	8.0	Displacement of [3H]AMPA from rat recombinant GluR1 expressed in Sf9 cells	17455929
Glutamate receptor ionotropic, kainate 1	Ki	=	31.0	nM	7.51	Displacement of [3H]SYM 2081 from rat recombinant GluR5 expressed in Sf9 cells	17455929
Glutamate receptor 4	Ki	=	2350.0	nM	5.63	Binding affinity for ionotropic Glutamate receptor AMPA 4 expressed in Sf9 cells	15857151
Glutamate receptor 2	Ki	=	2930.0	nM	5.53	Binding affinity for ionotropic Glutamate receptor AMPA 2 expressed in Sf9 cells	15857151
Glutamate receptor 3	Ki	=	3710.0	nM	5.43	Binding affinity for ionotropic Glutamate receptor AMPA 3 expressed in Sf9 cells	15857151
Glutamate receptor ionotropic, AMPA	IC50	=	6200.0	nM	5.21	Displacement of [3H]AMPA from Ionotropic glutamate receptor of in rat brain syna...	15857151
Unchecked	IC50	=	6200.0	nM	5.21	Displacement of [3H]AMPA from AMPA receptor in rat synaptosomes	17455929
Glutamate receptor 1	Ki	=	10000.0	nM	5.0	Binding affinity for ionotropic Glutamate receptor AMPA 1 expressed in Sf9 cells	15857151
Glutamate receptor ionotropic, kainate 1	Ki	=	34200.0	nM	4.47	Binding affinity for kainate Glutamate receptor GluR5 expressed in Sf9 cells	15857151
Glutamate receptor ionotropic, kainate 3	EC50	=	71000.0	nM	4.15	In vitro activity at Ionotropic glutamate receptor using cortical wedge assays i...	15857151
Unchecked	EC50	=	71000.0	nM	4.15	Activity at ionotropic GluR in rat cortical wedge by electrophysiology assay	17455929

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