Compound Detail

CHEMBL12442

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Cc1onc(C(=O)O)c1CC(N)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL12442
Phase	Preclinical
Structure Type	MOL
InChI Key	JDNMYUBSFDGCSX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

214.2

MW (Da)

-0.36

ALogP

HBA

HBD

126.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C8H10N2O5
MW	214.18
Aromatic Rings	1
Heavy Atoms	15
NP-Likeness	-0.35

Activity Summary

EC50 6 meas. best 7.0

IC50 4 meas. best 7.7

Ki 2 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor ionotropic, AMPA CHEMBL2093871	IC50	7.7	7.7	20.0	2
Unchecked CHEMBL612545	Ki	7.7	6.45	20.0	2
Glutamate receptor 3 CHEMBL3504	EC50	7.0	7.0	100.0	2
Glutamate receptor ionotropic, AMPA CHEMBL2093871	EC50	6.0	6.0	1000.0	1
Rattus norvegicus CHEMBL376	EC50	6.0	6.0	1000.0	1
Glutamate receptor 1 CHEMBL3753	EC50	5.96	5.96	1100.0	2
Glutamate receptor ionotropic, kainate CHEMBL2094119	IC50	5.2	5.2	6300.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor ionotropic, AMPA	IC50	=	20.0	nM	7.7	Binding affinity was measured by [3H]- Ionotropic glutamate receptor AMPA bindin...	1370693
Glutamate receptor ionotropic, AMPA	IC50	=	20.0	nM	7.7	Inhibition of [3H]AMPA binding to rat brain membranes.	11124000
Unchecked	Ki	=	20.0	nM	7.7	Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain synaptic...	21220180
Glutamate receptor 3	EC50	=	100.0	nM	7.0	Agonist activity at rat recombinant GluA3 receptor expressed in Xenopus oocytes	20096591
Glutamate receptor 3	EC50	=	100.0	nM	7.0	Agonist activity at rat recombinant GluA3 receptor flop isoform expressed in Xen...	20096591
Rattus norvegicus	EC50	=	1000.0	nM	6.0	In vitro excitatory activity expressed as EC50 was measured in the rat cortical ...	1370693
Glutamate receptor ionotropic, AMPA	EC50	=	1000.0	nM	6.0	Agonistic activity electrophysiologically against AMPA using rat cortical wedge ...	11124000
Glutamate receptor 1	EC50	=	1100.0	nM	5.96	Agonist activity at rat recombinant GluA1 receptor expressed in Xenopus oocytes	20096591
Glutamate receptor 1	EC50	=	1100.0	nM	5.96	Agonist activity at rat recombinant GluA1 receptor flop isoform expressed in Xen...	20096591
Glutamate receptor ionotropic, kainate	IC50	=	6300.0	nM	5.2	Binding affinity was measured by [3H]- KAIN receptor binding assay.	1370693
Glutamate receptor ionotropic, kainate	IC50	=	6300.0	nM	5.2	Inhibition of [3H]-Kainic acid binding to rat brain membranes.	11124000
Unchecked	Ki	=	6300.0	nM	5.2	Displacement of [3H]KAIN from kainate receptor in Sprague-Dawley rat brain synap...	21220180

Literature References

PubMed	DOI	Target Context	# Activities
11124000	10.1021/jm0003586	Glutamate receptor ionotropic, AMPA	2
11124000	10.1021/jm0003586	Glutamate NMDA receptor	2
20096591	10.1016/j.bmc.2009.12.072	Glutamate receptor 3	2
20096591	10.1016/j.bmc.2009.12.072	Glutamate receptor 1	2
21220180	10.1016/j.ejmech.2010.12.020	Unchecked	2
1370693	10.1021/jm00079a013	Glutamate receptor ionotropic, AMPA	1
1370693	10.1021/jm00079a013	Glutamate receptor ionotropic, kainate	1
1370693	10.1021/jm00079a013	Unchecked	1
1370693	10.1021/jm00079a013	Rattus norvegicus	1
11124000	10.1021/jm0003586	Glutamate receptor ionotropic, kainate	1
19932968	10.1016/j.bmc.2009.11.001	Cystine/glutamate transporter	1
20096591	10.1016/j.bmc.2009.12.072	Unchecked	1
21220180	10.1016/j.ejmech.2010.12.020	Glutamate NMDA receptor	1

Data from ChEMBL 36 via Core Engine