Compound Detail

CHEMBL110664

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O=C(O)c1nc2c(O)nc3cc(Cl)c(-n4cccc4)cc3n2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL110664
Phase	Preclinical
Structure Type	MOL
InChI Key	LBRZSCJIEHCPKW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

329.7

MW (Da)

2.13

ALogP

HBA

HBD

105.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H8ClN5O3
MW	329.70
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-1.55

Activity Summary

IC50 8 meas. best 5.52

Ki 4 meas. best 6.07

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor CHEMBL1907608	Ki	6.07	6.07	860.0	1
Glutamate receptor ionotropic, AMPA CHEMBL2093871	Ki	6.07	6.07	860.0	1
Glutamate receptor ionotropic AMPA CHEMBL2096670	Ki	6.07	6.07	860.0	2
Glutamate receptor ionotropic, AMPA CHEMBL2096617	IC50	5.52	5.52	3000.0	1
Glutamate receptor ionotropic AMPA CHEMBL2096670	IC50	5.52	4.98	3000.0	2
Glutamate NMDA receptor CHEMBL1907608	IC50	4.93	4.93	11700.0	1
Glutamate [NMDA] receptor CHEMBL2094124	IC50	4.93	4.605	11700.0	2
Glutamate receptor ionotropic, kainate CHEMBL2094119	IC50	4.44	4.44	36000.0	1
Unchecked CHEMBL612545	IC50	4.28	4.28	52000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor ionotropic, AMPA	Ki	=	860.0	nM	6.07	Binding affinity at ionotropic glutamate receptor AMPA in rat cortical membranes...	11543685
Glutamate NMDA receptor	Ki	=	860.0	nM	6.07	Ability to displace [3H]glycine from NMDA receptor in rat cortical membranes	11543685
Glutamate receptor ionotropic AMPA	Ki	=	860.0	nM	6.07	Displacement of [3H]AMPA from AMPA receptor (unknown origin)	34998058
Glutamate receptor ionotropic AMPA	Ki	=	860.0	nM	6.07	Displacement of [3H]glycine from AMPA receptor (unknown origin)	34998058
Glutamate receptor ionotropic, AMPA	IC50	=	3000.0	nM	5.52	Antagonism at ionotropic glutamate receptor AMPA in mouse cortical wedge prepara...	11543685
Glutamate receptor ionotropic AMPA	IC50	=	3000.0	nM	5.52	Antagonist activity at AMPA receptor (unknown origin) assessed as AMPA-induced d...	34998058
Glutamate NMDA receptor	IC50	=	11700.0	nM	4.93	Inhibition of [3H]-(+)-MK-801 binding to NMDA receptor ion-channel complex of ra...	11543685
Glutamate [NMDA] receptor	IC50	=	11700.0	nM	4.93	Displacement of [3H]MK-801 from NMDA receptor (unknown origin)	34998058
Glutamate receptor ionotropic, kainate	IC50	=	36000.0	nM	4.44	Inhibition of [3H]KA binding to kainate receptor of rat brain membranes	11543685
Glutamate receptor ionotropic AMPA	IC50	=	36000.0	nM	4.44	Displacement of [3H]kainic acid from AMPA receptor (unknown origin)	34998058
Unchecked	IC50	=	52000.0	nM	4.28	Antagonism at NMDA receptor in mouse cortical wedge preparation expressed as con...	11543685
Glutamate [NMDA] receptor	IC50	=	52000.0	nM	4.28	Antagonist activity at NMDA receptor (unknown origin) assessed as NMDA-induced d...	34998058

Literature References

PubMed	DOI	Target Context	# Activities
34998058	10.1016/j.ejmech.2021.114085	Glutamate receptor ionotropic AMPA	4
11543685	10.1021/jm010862q	Glutamate receptor ionotropic, AMPA	2
11543685	10.1021/jm010862q	Glutamate NMDA receptor	2
34998058	10.1016/j.ejmech.2021.114085	Glutamate [NMDA] receptor	2
11543685	10.1021/jm010862q	Glutamate receptor ionotropic, kainate	1
11543685	10.1021/jm010862q	Unchecked	1

Data from ChEMBL 36 via Core Engine