Compound Detail

CHEMBL4084540

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Cl.O=C(O)c1cc([C@H]2CCN[C@@H]2C(=O)O)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4084540
Phase	Preclinical
Structure Type	MOL
InChI Key	MWFIVBKDCYATMH-QJVKKXMWSA-N
Parent Compound	CHEMBL4117326
Active Moiety	CHEMBL4117326

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.7

MW (Da)

1.57

ALogP

HBA

HBD

86.6

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 6.22

IC50 4 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.22	6.21	602.6	2
Glutamate NMDA receptor; Grin1/Grin2a CHEMBL2096680	Ki	5.33	5.33	4700.0	1
Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666	Ki	5.0	5.0	10000.0	1
Glutamate NMDA receptor; Grin1/Grin2a CHEMBL2096680	IC50	4.82	4.82	15000.0	1
Glutamate NMDA receptor; Grin1/Grin2c CHEMBL2096911	Ki	4.62	4.62	24000.0	1
Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666	IC50	4.54	4.54	29000.0	1
Ionotropic glutamate receptor NMDA 1/2D CHEMBL3038506	Ki	4.39	4.39	41000.0	1

Parameter	Value	Units	Species
AUC	3020.0	nmol/g.min	Mus musculus
AUC	575.0	nmol/g.min	Mus musculus
AUC	13.0	nmol/g.min	Mus musculus
Cmax	43.4	nmol/g	Mus musculus
Cmax	8.7	nmol/g	Mus musculus
Cmax	0.3	nmol/g	Mus musculus
T1/2	0.5	hr	Mus musculus
T1/2	0.6	hr	Mus musculus
Tmax	0.25	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Tmax	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	602.56	nM	6.22	Displacement of [3H]-CGP-39653 from NMDA receptor in Sprague-Dawley rat brain sy...	29205034
Unchecked	Ki	=	630.0	nM	6.2	Displacement of [3H]-CGP-39653 from NMDA receptor in Sprague-Dawley rat brain sy...	29205034
Glutamate NMDA receptor; Grin1/Grin2a	Ki	=	4700.0	nM	5.33	Antagonist activity at recombinant rat GluN1a/GluN2A expressed in Xenopus laevis...	29205034
Glutamate NMDA receptor; Grin1/Grin2b	Ki	=	10000.0	nM	5.0	Antagonist activity at recombinant rat GluN1a/GluN2B expressed in Xenopus laevis...	29205034
Glutamate NMDA receptor; Grin1/Grin2a	IC50	=	15000.0	nM	4.82	Antagonist activity at recombinant rat GluN1a/GluN2A expressed in Xenopus laevis...	29205034
Glutamate NMDA receptor; Grin1/Grin2c	Ki	=	24000.0	nM	4.62	Antagonist activity at recombinant rat GluN1a/GluN2C expressed in Xenopus laevis...	29205034
Glutamate NMDA receptor; Grin1/Grin2b	IC50	=	29000.0	nM	4.54	Antagonist activity at recombinant rat GluN1a/GluN2B expressed in Xenopus laevis...	29205034
Ionotropic glutamate receptor NMDA 1/2D	Ki	=	41000.0	nM	4.39	Antagonist activity at recombinant rat GluN1a/GluN2D expressed in Xenopus laevis...	29205034

PubMed	DOI	Target Context	# Activities
29205034	10.1021/acs.jmedchem.7b01624	Unchecked	24
29205034	10.1021/acs.jmedchem.7b01624	Brain	5
29205034	10.1021/acs.jmedchem.7b01624	Plasma	4
29205034	10.1021/acs.jmedchem.7b01624	Liver	4
29205034	10.1021/acs.jmedchem.7b01624	Glutamate NMDA receptor; Grin1/Grin2a	2
29205034	10.1021/acs.jmedchem.7b01624	Glutamate NMDA receptor; Grin1/Grin2b	2
29205034	10.1021/acs.jmedchem.7b01624	Glutamate NMDA receptor; Grin1/Grin2c	2
29205034	10.1021/acs.jmedchem.7b01624	Ionotropic glutamate receptor NMDA 1/2D	2
29205034	10.1021/acs.jmedchem.7b01624	Glutamate receptor ionotropic, kainate 1	1
29205034	10.1021/acs.jmedchem.7b01624	Glutamate receptor ionotropic, kainate 2	1
29205034	10.1021/acs.jmedchem.7b01624	Glutamate receptor ionotropic, kainate 3	1
29205034	10.1021/acs.jmedchem.7b01624	ADMET	1
29205034	10.1021/acs.jmedchem.7b01624	Mus musculus	1

Data from ChEMBL 36 via Core Engine