Compound Detail

CHEMBL388746

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NC(Cc1c(O)noc1-c1nnn(Cc2ccccc2)n1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL388746
Phase	Preclinical
Structure Type	MOL
InChI Key	ZNMNDDBPIVAUGG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.3

MW (Da)

0.04

ALogP

HBA

HBD

153.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 15 meas. best 4.5

Ki 11 meas. best 9.7

IC50 1 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor 4 CHEMBL3505	Ki	9.7	9.7	0.2	1
Glutamate receptor 3 CHEMBL3504	Ki	9.41	9.41	0.4	1
Glutamate receptor 2 CHEMBL3503	Ki	9.12	9.12	0.8	1
Glutamate receptor 1 CHEMBL3753	Ki	8.11	8.11	7.7	1
Glutamate receptor ionotropic, kainate 2 CHEMBL3607	Ki	7.41	7.41	39.0	1
Glutamate receptor ionotropic, kainate 1 CHEMBL2919	Ki	7.24	7.24	58.0	1
Unchecked CHEMBL612545	IC50	5.57	5.57	2700.0	1
Unchecked CHEMBL612545	EC50	4.5	4.26	32000.0	2
Glutamate receptor 4 CHEMBL3190	EC50	4.12	4.12	75000.0	1
Glutamate NMDA receptor CHEMBL1907608	Ki	4.06	4.06	87000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor 4	Ki	=	0.2	nM	9.7	Displacement of [3H]AMPA from rat recombinant GluR4 expressed in Sf9 cells	17455929
Glutamate receptor 3	Ki	=	0.39	nM	9.41	Displacement of [3H]AMPA from rat recombinant GluR3 expressed in Sf9 cells	17455929
Glutamate receptor 2	Ki	=	0.75	nM	9.12	Displacement of [3H]AMPA from rat recombinant GluR2 expressed in Sf9 cells	17455929
Glutamate receptor 1	Ki	=	7.7	nM	8.11	Displacement of [3H]AMPA from rat recombinant GluR1 expressed in Sf9 cells	17455929
Glutamate receptor ionotropic, kainate 2	Ki	=	39.0	nM	7.41	Displacement of [3H]KA from rat recombinant GluR6 expressed in Sf9 cells	17455929
Glutamate receptor ionotropic, kainate 1	Ki	=	58.0	nM	7.24	Displacement of [3H]SYM 2081 from rat recombinant GluR5 expressed in Sf9 cells	17455929
Unchecked	IC50	=	2700.0	nM	5.57	Displacement of [3H]AMPA from AMPA receptor in rat synaptosomes	17455929
Unchecked	EC50	=	32000.0	nM	4.5	Activity at ionotropic GluR in rat cortical wedge by electrophysiology assay	17455929
Glutamate receptor 4	EC50	=	75000.0	nM	4.12	Agonist activity at GluR4 expressed in HEK293 cells by Fluo-4/Ca2+ assay	17672447
Glutamate NMDA receptor	Ki	=	87000.0	nM	4.06	Displacement of [3H]CGP 39653 from NMDA receptor in rat synaptosomes	17455929
Unchecked	EC50	=	95000.0	nM	4.02	Agonist activity at GluR2 L483Y mutant expressed in Xenopus laevis oocytes asses...	17455929

PubMed	DOI	Target Context	# Activities
17672447	10.1021/jm070532r	Glutamate receptor 1	22
17672447	10.1021/jm070532r	Glutamate receptor 4	6
17455929	10.1021/jm061439q	Unchecked	5
17672447	10.1021/jm070532r	Glutamate receptor 3	3
17672447	10.1021/jm070532r	Glutamate receptor 2	3
30943028	10.1021/acs.jmedchem.8b01986	Glutamate receptor 2	2
17672447	10.1021/jm070532r	Unchecked	2
30943028	10.1021/acs.jmedchem.8b01986	Glutamate receptor 4	1
30943028	10.1021/acs.jmedchem.8b01986	Glutamate receptor 3	1
30943028	10.1021/acs.jmedchem.8b01986	Glutamate receptor 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

Data from ChEMBL 36 via Core Engine