Compound Detail

CHEMBL121915

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N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL121915
Phase	Preclinical
Structure Type	MOL
InChI Key	AXXYLTBQIQBTES-BYPYZUCNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

325.1

MW (Da)

-1.45

ALogP

HBA

HBD

118.2

PSA (Å²)

0.59

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	C7H8IN3O4
MW	325.06
Aromatic Rings	1
Heavy Atoms	15
NP-Likeness	-0.21

Activity Summary

Ki 9 meas. best 9.62

EC50 4 meas. best 6.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor ionotropic, kainate 5 CHEMBL2675	Ki	9.62	9.62	0.2	1
Glutamate receptor ionotropic, kainate 1 CHEMBL2919	Ki	8.62	8.62	2.4	1
Glutamate receptor 1 CHEMBL3753	Ki	7.08	7.08	83.0	1
Glutamate receptor 2 CHEMBL3503	Ki	6.98	6.98	105.0	1
Glutamate receptor ionotropic, kainate 3 CHEMBL3744	EC50	6.85	6.85	140.0	1
Unchecked CHEMBL612545	EC50	6.85	6.85	140.0	1
Glutamate receptor 1 CHEMBL2009	Ki	6.79	6.79	163.0	1
Glutamate receptor 2 CHEMBL4016	Ki	6.75	6.75	176.0	1
Glutamate receptor 4 CHEMBL3505	Ki	6.13	6.13	738.0	1
Glutamate receptor 4 CHEMBL3190	Ki	6.01	6.01	972.0	1
Glutamate receptor 3 CHEMBL3504	Ki	6.01	6.01	976.0	1
Glutamate receptor 1 CHEMBL3753	EC50	4.72	4.595	19200.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor ionotropic, kainate 5	Ki	=	0.24	nM	9.62	Displacement of [3H]kainate from human Ionotropic glutamate receptor ionotropic ...	9357531
Glutamate receptor ionotropic, kainate 1	Ki	=	2.4	nM	8.62	Displacement of [3H]SYM2081 from rat recombinant iGluR5(Q)1b expressed in Sf9 ce...	18811139
Glutamate receptor 1	Ki	=	83.0	nM	7.08	Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 express...	18811139
Glutamate receptor 2	Ki	=	105.0	nM	6.98	Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expr...	18811139
Glutamate receptor ionotropic, kainate 3	EC50	=	140.0	nM	6.85	Potency on Ionotropic glutamate receptor kainate in dorsal root ganglion cells	9357531
Unchecked	EC50	=	140.0	nM	6.85	Agonist activity at AMPA receptor in rat DRG neurons by patch clamp technique	23121096
Glutamate receptor 1	Ki	=	163.0	nM	6.79	Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 express...	9357531
Glutamate receptor 2	Ki	=	176.0	nM	6.75	Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 2 express...	9357531
Glutamate receptor 4	Ki	=	738.0	nM	6.13	Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 express...	18811139
Glutamate receptor 4	Ki	=	972.0	nM	6.01	Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 4 express...	9357531
Glutamate receptor 3	Ki	=	976.0	nM	6.01	Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 express...	18811139
Glutamate receptor 1	EC50	=	19200.0	nM	4.72	Potency on Ionotropic glutamate receptor AMPA in hippocampal neurons	9357531
Glutamate receptor 1	EC50	=	33600.0	nM	4.47	Agonist activity at cyclothiazide-desensitized rat recombinant flop iGluR1 expre...	18811139

Literature References

PubMed	DOI	Target Context	# Activities
9357531	10.1021/jm9702387	Glutamate receptor 1	2
18811139	10.1021/jm800865a	Glutamate receptor 1	2
18811139	10.1021/jm800865a	Glutamate receptor 2	2
18811139	10.1021/jm800865a	Glutamate receptor 3	2
23121096	10.1021/jm3011433	Unchecked	2
9357531	10.1021/jm9702387	Glutamate receptor 2	1
9357531	10.1021/jm9702387	Glutamate receptor 4	1
9357531	10.1021/jm9702387	Glutamate receptor ionotropic, kainate 5	1
9357531	10.1021/jm9702387	Glutamate receptor ionotropic, kainate 3	1
18811139	10.1021/jm800865a	Glutamate receptor 4	1
18811139	10.1021/jm800865a	Glutamate receptor ionotropic, kainate 1	1
18811139	10.1021/jm800865a	Glutamate receptor ionotropic, kainate 2	1
17417631	10.1038/nchembio873	Unchecked	1

Data from ChEMBL 36 via Core Engine