Compound Detail

CHEMBL94859

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Cn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL94859
Phase	Preclinical
Structure Type	MOL
InChI Key	YXLQKZHKWIKJKC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.2

MW (Da)

-1.47

ALogP

HBA

HBD

153.2

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.66

IC50 3 meas. best 7.57

EC50 2 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor 3 CHEMBL3504	Ki	8.66	8.66	2.2	1
Glutamate receptor 4 CHEMBL3505	Ki	8.57	8.57	2.7	1
Glutamate receptor 2 CHEMBL3503	Ki	8.41	8.41	3.9	1
Glutamate receptor 1 CHEMBL3753	Ki	8.28	8.28	5.2	1
Glutamate receptor ionotropic, AMPA CHEMBL2093871	IC50	7.57	7.57	27.0	1
Glutamate receptor ionotropic AMPA CHEMBL2096670	IC50	7.52	7.52	30.0	1
Glutamate receptor ionotropic, kainate 3 CHEMBL3744	EC50	6.48	6.48	330.0	1
Rattus norvegicus CHEMBL376	EC50	6.04	6.04	920.0	1
Glutamate receptor ionotropic kainate CHEMBL2109241	IC50	4.39	4.39	41000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor 3	Ki	=	2.2	nM	8.66	Displacement of (RS)-[3H]AMPA from recombinant rat GluA3 expressed in baculoviru...	30943028
Glutamate receptor 4	Ki	=	2.7	nM	8.57	Displacement of (RS)-[3H]AMPA from recombinant rat GluA4 expressed in baculoviru...	30943028
Glutamate receptor 2	Ki	=	3.9	nM	8.41	Displacement of (RS)-[3H]AMPA from recombinant rat GluA2(R) expressed in baculov...	30943028
Glutamate receptor 1	Ki	=	5.2	nM	8.28	Displacement of (RS)-[3H]AMPA from recombinant rat GluA1 expressed in baculoviru...	30943028
Glutamate receptor ionotropic, AMPA	IC50	=	27.0	nM	7.57	Displacement of [3H]AMPA from Ionotropic glutamate receptor of in rat brain syna...	15857151
Glutamate receptor ionotropic AMPA	IC50	=	30.0	nM	7.52	In vitro binding affinity against Ionotropic glutamate receptor AMPA using [3H]A...	9288165
Glutamate receptor ionotropic, kainate 3	EC50	=	330.0	nM	6.48	In vitro activity at Ionotropic glutamate receptor using cortical wedge assays i...	15857151
Rattus norvegicus	EC50	=	920.0	nM	6.04	Electrophysiological study in rat cortical slice model	9288165
Glutamate receptor ionotropic kainate	IC50	=	41000.0	nM	4.39	In vitro binding affinity against Ionotropic glutamate receptor kainate (kainic ...	9288165

PubMed	DOI	Target Context	# Activities
30943028	10.1021/acs.jmedchem.8b01986	Glutamate receptor 2	2
9288165	10.1021/jm970253b	Glutamate receptor ionotropic AMPA	1
9288165	10.1021/jm970253b	Glutamate receptor ionotropic kainate	1
9288165	10.1021/jm970253b	Glutamate [NMDA] receptor	1
9288165	10.1021/jm970253b	Rattus norvegicus	1
9288165	10.1021/jm970253b	No relevant target	1
15857151	10.1021/jm050014l	Glutamate receptor ionotropic, AMPA	1
15857151	10.1021/jm050014l	Glutamate receptor ionotropic, kainate	1
15857151	10.1021/jm050014l	Glutamate NMDA receptor	1
15857151	10.1021/jm050014l	Glutamate receptor ionotropic, kainate 3	1
30943028	10.1021/acs.jmedchem.8b01986	Glutamate receptor 1	1
30943028	10.1021/acs.jmedchem.8b01986	Glutamate receptor 3	1
30943028	10.1021/acs.jmedchem.8b01986	Glutamate receptor 4	1

Data from ChEMBL 36 via Core Engine