Compound Detail

CHEMBL370941

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CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL370941
Phase	Preclinical
Structure Type	MOL
InChI Key	RKKOVPYSRPVXQY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

268.2

MW (Da)

-0.99

ALogP

HBA

HBD

153.2

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C9H12N6O4
MW	268.23
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	-1.01

Activity Summary

EC50 10 meas. best 5.46

Ki 10 meas. best 10.36

IC50 2 meas. best 6.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor 4 CHEMBL3505	Ki	10.36	10.36	0.0	1
Glutamate receptor 3 CHEMBL3504	Ki	10.35	10.35	0.0	1
Glutamate receptor 2 CHEMBL3503	Ki	10.1	10.1	0.1	1
Glutamate receptor 1 CHEMBL3753	Ki	9.82	9.82	0.1	1
Glutamate receptor ionotropic, kainate 1 CHEMBL2919	Ki	8.54	8.54	2.9	1
Glutamate receptor 3 CHEMBL3595	Ki	7.35	7.35	44.8	1
Glutamate receptor 4 CHEMBL3190	Ki	7.35	7.35	44.4	1
Glutamate receptor 2 CHEMBL4016	Ki	7.1	7.1	80.2	1
Unchecked CHEMBL612545	IC50	6.89	6.89	130.0	1
Glutamate receptor ionotropic, AMPA CHEMBL2093871	IC50	6.87	6.87	134.0	1
Glutamate receptor 1 CHEMBL2009	Ki	6.84	6.84	145.0	1
Glutamate receptor ionotropic, kainate 1 CHEMBL1918	Ki	5.54	5.54	2920.0	1
Glutamate receptor ionotropic, kainate 3 CHEMBL3744	EC50	5.46	5.46	3500.0	1
Unchecked CHEMBL612545	EC50	5.46	5.46	3500.0	1
Glutamate receptor 4 CHEMBL3190	EC50	5.4	5.4	4000.0	1
Glutamate receptor 3 CHEMBL3595	EC50	4.75	4.75	18000.0	1
Glutamate receptor 1 CHEMBL2009	EC50	4.38	4.38	42000.0	1
Glutamate receptor 2 CHEMBL4016	EC50	4.28	4.28	52000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor 4	Ki	=	0.044	nM	10.36	Displacement of [3H]AMPA from rat recombinant GluR4 expressed in Sf9 cells	17455929
Glutamate receptor 3	Ki	=	0.045	nM	10.35	Displacement of [3H]AMPA from rat recombinant GluR3 expressed in Sf9 cells	17455929
Glutamate receptor 2	Ki	=	0.08	nM	10.1	Displacement of [3H]AMPA from rat recombinant GluR2 expressed in Sf9 cells	17455929
Glutamate receptor 1	Ki	=	0.15	nM	9.82	Displacement of [3H]AMPA from rat recombinant GluR1 expressed in Sf9 cells	17455929
Glutamate receptor ionotropic, kainate 1	Ki	=	2.9	nM	8.54	Displacement of [3H]SYM 2081 from rat recombinant GluR5 expressed in Sf9 cells	17455929
Glutamate receptor 3	Ki	=	44.8	nM	7.35	Binding affinity for ionotropic Glutamate receptor AMPA 3 expressed in Sf9 cells	15857151
Glutamate receptor 4	Ki	=	44.4	nM	7.35	Binding affinity for ionotropic Glutamate receptor AMPA 4 expressed in Sf9 cells	15857151
Glutamate receptor 2	Ki	=	80.2	nM	7.1	Binding affinity for ionotropic Glutamate receptor AMPA 2 expressed in Sf9 cells	15857151
Unchecked	IC50	=	130.0	nM	6.89	Displacement of [3H]AMPA from AMPA receptor in rat synaptosomes	17455929
Glutamate receptor ionotropic, AMPA	IC50	=	134.0	nM	6.87	Displacement of [3H]AMPA from Ionotropic glutamate receptor of in rat brain syna...	15857151
Glutamate receptor 1	Ki	=	145.0	nM	6.84	Binding affinity for ionotropic Glutamate receptor AMPA 1 expressed in Sf9 cells	15857151
Glutamate receptor ionotropic, kainate 1	Ki	=	2920.0	nM	5.54	Binding affinity for kainate Glutamate receptor GluR5 expressed in Sf9 cells	15857151
Unchecked	EC50	=	3500.0	nM	5.46	Activity at ionotropic GluR in rat cortical wedge by electrophysiology assay	17455929
Glutamate receptor ionotropic, kainate 3	EC50	=	3500.0	nM	5.46	In vitro activity at Ionotropic glutamate receptor using cortical wedge assays i...	15857151
Glutamate receptor 4	EC50	=	4000.0	nM	5.4	Agonist activity at GluR4 expressed in HEK293 cells by Fluo-4/Ca2+ assay	17672447
Glutamate receptor 3	EC50	=	18000.0	nM	4.75	Agonist activity at GluR3 expressed in HEK293 cells by Fluo-4/Ca2+ assay	17672447
Glutamate receptor 1	EC50	=	42000.0	nM	4.38	Agonist activity at GluR1 expressed in HEK293 cells by Fluo-4/Ca2+ assay	17672447
Glutamate receptor 2	EC50	=	52000.0	nM	4.28	Agonist activity at GluR2Q 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 NMDA receptor	1
15857151	10.1021/jm050014l	Glutamate receptor ionotropic, kainate 3	1
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
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	1
15857151	10.1021/jm050014l	Glutamate receptor ionotropic, kainate 2	1
15857151	10.1021/jm050014l	Glutamate receptor ionotropic, AMPA	1

Data from ChEMBL 36 via Core Engine