Compound Detail

CHEMBL370038

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Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL370038
Phase	Preclinical
Structure Type	MOL
InChI Key	YXLQKZHKWIKJKC-BYPYZUCNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

254.2

MW (Da)

-1.47

ALogP

HBA

HBD

153.2

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C8H10N6O4
MW	254.21
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	-0.74

Activity Summary

Ki 12 meas. best 10.09

IC50 3 meas. best 8.05

EC50 2 meas. best 6.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor ionotropic, kainate 1 CHEMBL2919	Ki	10.09	10.09	0.1	1
Glutamate receptor 3 CHEMBL3595	Ki	8.65	8.65	2.2	1
Glutamate receptor 4 CHEMBL3190	Ki	8.57	8.57	2.7	1
Glutamate receptor 2 CHEMBL4016	Ki	8.41	8.41	3.9	1
Glutamate receptor 1 CHEMBL2009	Ki	8.28	8.28	5.2	1
Glutamate receptor ionotropic, AMPA CHEMBL2093871	IC50	8.05	8.05	9.0	1
Unchecked CHEMBL612545	IC50	8.05	6.505	9.0	2
Glutamate receptor ionotropic, kainate 2 CHEMBL3607	Ki	7.72	7.72	19.0	1
Glutamate receptor ionotropic, kainate 1 CHEMBL1918	Ki	7.09	7.09	81.0	1
Glutamate receptor ionotropic, kainate 3 CHEMBL3744	EC50	6.96	6.96	110.0	1
Unchecked CHEMBL612545	EC50	6.96	6.96	110.0	1
Glutamate receptor ionotropic, kainate 2 CHEMBL3683	Ki	4.73	4.73	18800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor ionotropic, kainate 1	Ki	=	0.081	nM	10.09	Displacement of [3H]SYM 2081 from rat recombinant GluR5 expressed in Sf9 cells	17455929
Glutamate receptor 3	Ki	=	2.24	nM	8.65	Binding affinity for ionotropic Glutamate receptor AMPA 3 expressed in Sf9 cells	15857151
Glutamate receptor 4	Ki	=	2.7	nM	8.57	Binding affinity for ionotropic Glutamate receptor AMPA 4 expressed in Sf9 cells	15857151
Glutamate receptor 2	Ki	=	3.89	nM	8.41	Binding affinity for ionotropic Glutamate receptor AMPA 2 expressed in Sf9 cells	15857151
Glutamate receptor 1	Ki	=	5.22	nM	8.28	Binding affinity for ionotropic Glutamate receptor AMPA 1 expressed in Sf9 cells	15857151
Glutamate receptor ionotropic, AMPA	IC50	=	9.0	nM	8.05	Displacement of [3H]AMPA from Ionotropic glutamate receptor of in rat brain syna...	15857151
Unchecked	IC50	=	9.0	nM	8.05	Displacement of [3H]AMPA from AMPA receptor in rat synaptosomes	17455929
Glutamate receptor ionotropic, kainate 2	Ki	=	19.0	nM	7.72	Displacement of [3H]KA from rat recombinant GluR6 expressed in Sf9 cells	17455929
Glutamate receptor ionotropic, kainate 1	Ki	=	81.0	nM	7.09	Binding affinity for kainate Glutamate receptor GluR5 expressed in Sf9 cells	15857151
Glutamate receptor ionotropic, kainate 3	EC50	=	110.0	nM	6.96	In vitro activity at Ionotropic glutamate receptor using cortical wedge assays i...	15857151
Unchecked	EC50	=	110.0	nM	6.96	Activity at ionotropic GluR in rat cortical wedge by electrophysiology assay	17455929
Unchecked	IC50	=	11000.0	nM	4.96	Displacement of [3H]KA from kainate receptor in rat synaptosomes	17455929
Glutamate receptor ionotropic, kainate 2	Ki	=	18800.0	nM	4.73	Binding affinity for kainate Glutamate receptor GluR6 expressed in Sf9 cells	15857151

Literature References

PubMed	DOI	Target Context	# Activities
17455929	10.1021/jm061439q	Unchecked	3
15857151	10.1021/jm050014l	Glutamate receptor ionotropic, kainate 1	1
17455929	10.1021/jm061439q	Glutamate receptor ionotropic, kainate 2	1
17455929	10.1021/jm061439q	Glutamate receptor ionotropic, kainate 1	1
17455929	10.1021/jm061439q	Glutamate receptor 4	1
17455929	10.1021/jm061439q	Glutamate receptor 3	1
17455929	10.1021/jm061439q	Glutamate receptor 2	1
17455929	10.1021/jm061439q	Glutamate receptor 1	1
17455929	10.1021/jm061439q	Glutamate NMDA receptor	1
15857151	10.1021/jm050014l	Glutamate receptor ionotropic, AMPA	1
15857151	10.1021/jm050014l	Glutamate receptor 4	1
15857151	10.1021/jm050014l	Glutamate receptor 3	1
15857151	10.1021/jm050014l	Glutamate receptor 2	1
15857151	10.1021/jm050014l	Glutamate receptor 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
15857151	10.1021/jm050014l	Glutamate receptor ionotropic, kainate 2	1

Data from ChEMBL 36 via Core Engine