Compound Detail

CHEMBL72366

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NC(Cc1onc(O)c1Cl)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL72366
Phase	Preclinical
Structure Type	MOL
InChI Key	FDSXCQTXUSQQFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

206.6

MW (Da)

-0.01

ALogP

HBA

HBD

109.6

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C6H7ClN2O4
MW	206.59
Aromatic Rings	1
Heavy Atoms	13
NP-Likeness	-0.02

Activity Summary

EC50 17 meas. best 5.77

Ki 14 meas. best 6.89

IC50 2 meas. best 6.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor 1 CHEMBL2009	Ki	6.89	6.89	130.0	1
Glutamate receptor 1 CHEMBL3753	Ki	6.89	6.89	130.0	1
Unchecked CHEMBL612545	IC50	6.66	6.66	220.0	1
Glutamate receptor 1 CHEMBL3753	IC50	6.66	6.66	220.0	1
Glutamate receptor 2 CHEMBL3503	Ki	6.43	6.43	370.0	1
Glutamate receptor 2 CHEMBL4016	Ki	6.43	6.43	370.0	1
Glutamate receptor 2 CHEMBL3503	EC50	5.77	5.77	1700.0	2
Glutamate receptor 2 CHEMBL4016	EC50	5.77	5.77	1700.0	2
Glutamate receptor 1 CHEMBL2009	EC50	5.39	5.36	4100.0	2
Glutamate receptor 1 CHEMBL3502	EC50	5.33	5.33	4700.0	1
Glutamate receptor 1 CHEMBL3753	EC50	5.33	5.33	4700.0	1
Glutamate receptor ionotropic, kainate 1 CHEMBL1918	Ki	5.17	5.17	6800.0	1
Glutamate receptor ionotropic, kainate 1 CHEMBL2919	Ki	5.17	5.17	6800.0	1
Glutamate receptor 4 CHEMBL3190	Ki	4.92	4.92	11900.0	1
Glutamate receptor 4 CHEMBL3505	Ki	4.92	4.92	11900.0	1
Glutamate receptor ionotropic, NMDA 2C CHEMBL401	Ki	4.75	4.75	18000.0	1
Glutamate NMDA receptor CHEMBL1907608	Ki	4.75	4.75	18000.0	1
ADMET CHEMBL612558	EC50	4.57	4.57	27000.0	1
Glutamate receptor 3 CHEMBL3595	Ki	4.56	4.56	27500.0	1
Glutamate receptor 3 CHEMBL3504	Ki	4.56	4.56	27500.0	1
Rattus norvegicus CHEMBL376	EC50	4.41	4.41	39000.0	1
Glutamate receptor ionotropic, kainate 3 CHEMBL3744	Ki	4.04	4.04	90500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor 1	Ki	=	130.0	nM	6.89	Displacement of [3H[AMPA from rat recombinant GluA1o expressed in sS9 cells	21067182
Glutamate receptor 1	Ki	=	130.0	nM	6.89	Binding affinity of compound was determined towards cloned Ionotropic glutamate ...	12747796
Unchecked	IC50	=	220.0	nM	6.66	Displacement of [3H]AMPA from AMPA receptor in rat brain membrane	21067182
Glutamate receptor 1	IC50	=	220.0	nM	6.66	Binding affinity of compound was determined against Ionotropic glutamate recepto...	12747796
Glutamate receptor 2	Ki	=	370.0	nM	6.43	Displacement of [3H[AMPA from rat recombinant GluA2(R)o expressed in sS9 cells	21067182
Glutamate receptor 2	Ki	=	370.0	nM	6.43	Binding affinity of compound was determined towards cloned Ionotropic glutamate ...	12747796
Glutamate receptor 2	EC50	=	1700.0	nM	5.77	Agonist activity at GluA2 receptor	20096591
Glutamate receptor 2	EC50	=	1700.0	nM	5.77	Agonist activity at rat recombinant GluA2(Q)i expressed in Xenopus laevis oocyte...	21067182
Glutamate receptor 2	EC50	=	1700.0	nM	5.77	Agonist activity at recombinant GluA2 receptor flop isoform expressed in Xenopus...	20096591
Glutamate receptor 2	EC50	=	1700.0	nM	5.77	Effective concentration of compound was determined for electrophysiological prop...	12747796
Glutamate receptor 1	EC50	=	4100.0	nM	5.39	Agonist activity at GluA1 receptor	20096591
Glutamate receptor 1	EC50	=	4700.0	nM	5.33	Agonist activity at rat recombinant GluA1i expressed in Xenopus laevis oocytes b...	21067182
Glutamate receptor 1	EC50	=	4700.0	nM	5.33	Agonist activity at recombinant GluA1 receptor flip isoform expressed in Xenopus...	20096591
Glutamate receptor 1	EC50	=	4700.0	nM	5.33	Effective concentration of compound was determined for electrophysiological prop...	12747796
Glutamate receptor ionotropic, kainate 1	Ki	=	6800.0	nM	5.17	Binding affinity of compound was determined towards cloned Ionotropic glutamate ...	12747796
Glutamate receptor ionotropic, kainate 1	Ki	=	6800.0	nM	5.17	Displacement of [3H[SYM2081 from rat recombinant GluK1(Q)1b expressed in sS9 cel...	21067182
Glutamate receptor 4	Ki	=	11900.0	nM	4.92	Binding affinity of compound was determined towards cloned Ionotropic glutamate ...	12747796
Glutamate receptor 4	Ki	=	11900.0	nM	4.92	Displacement of [3H[AMPA from rat recombinant GluA4o expressed in sS9 cells	21067182
Glutamate NMDA receptor	Ki	=	18000.0	nM	4.75	Displacement of [3H]CGP39653 from NMDA receptor in rat brain membrane	21067182
Glutamate receptor ionotropic, NMDA 2C	Ki	=	18000.0	nM	4.75	Binding affinity of compound was determined against N-methyl-D-aspartate glutama...	12747796

Literature References

PubMed	DOI	Target Context	# Activities
12747796	10.1021/jm020588f	Glutamate receptor 1	3
20096591	10.1016/j.bmc.2009.12.072	Unchecked	3
21067182	10.1021/jm101218a	Glutamate receptor 4	2
21067182	10.1021/jm101218a	Glutamate receptor 3	2
12747796	10.1021/jm020588f	Glutamate receptor 2	2
12747796	10.1021/jm020588f	Glutamate receptor 3	2
12747796	10.1021/jm020588f	Glutamate receptor 4	2
21067182	10.1021/jm101218a	Glutamate receptor 2	2
21067182	10.1021/jm101218a	Glutamate receptor 1	2
21067182	10.1021/jm101218a	Unchecked	2
20096591	10.1016/j.bmc.2009.12.072	Glutamate receptor 1	2
20096591	10.1016/j.bmc.2009.12.072	Glutamate receptor 2	2
20096591	10.1016/j.bmc.2009.12.072	Glutamate receptor 3	2
12747796	10.1021/jm020588f	Metabotropic glutamate receptor 1	1
21067182	10.1021/jm101218a	Glutamate receptor ionotropic, kainate 3	1
12747796	10.1021/jm020588f	ADMET	1
12747796	10.1021/jm020588f	Rattus norvegicus	1
12747796	10.1021/jm020588f	Glutamate receptor ionotropic, kainate 2	1
12747796	10.1021/jm020588f	Glutamate receptor ionotropic, kainate 1	1
12747796	10.1021/jm020588f	Glutamate receptor ionotropic, NMDA 2C	1

Data from ChEMBL 36 via Core Engine