Compound Detail

CHEMBL4452216

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CC(C)CCCc1ccc2cc(C(=O)O)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4452216
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQLORCYRMVILSV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.3

MW (Da)

4.52

ALogP

HBA

HBD

37.3

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 4.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor ionotropic, NMDA 2A CHEMBL1972	EC50	4.55	4.55	28000.0	1
Glutamate NMDA receptor; Grin1/Grin2a CHEMBL2096680	EC50	4.55	4.55	28000.0	1
Glutamate receptor ionotropic, NMDA 2D CHEMBL2591	EC50	4.54	4.54	29000.0	1
Ionotropic glutamate receptor NMDA 1/2D CHEMBL3038506	EC50	4.54	4.54	28900.0	1
Glutamate receptor ionotropic, NMDA 2B CHEMBL1904	EC50	4.47	4.47	34000.0	1
Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666	EC50	4.46	4.46	34600.0	1
Glutamate NMDA receptor; Grin1/Grin2c CHEMBL2096911	EC50	4.43	4.43	37200.0	1
Glutamate receptor ionotropic, NMDA 2C CHEMBL4109	EC50	4.43	4.43	37000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor ionotropic, NMDA 2A	EC50	=	28000.0	nM	4.55	Positive allosteric modulation of GluN2A receptor (unknown origin) expressed in ...	29446949
Glutamate NMDA receptor; Grin1/Grin2a	EC50	=	28000.0	nM	4.55	Positive allosteric modulation of rat GluN1/GluN2A expressed in Xenopus laevis o...	30622023
Glutamate receptor ionotropic, NMDA 2D	EC50	=	29000.0	nM	4.54	Positive allosteric modulation of GluN2D receptor (unknown origin) expressed in ...	29446949
Ionotropic glutamate receptor NMDA 1/2D	EC50	=	28900.0	nM	4.54	Positive allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis o...	30622023
Glutamate receptor ionotropic, NMDA 2B	EC50	=	34000.0	nM	4.47	Positive allosteric modulation of GluN2B receptor (unknown origin) expressed in ...	29446949
Glutamate NMDA receptor; Grin1/Grin2b	EC50	=	34600.0	nM	4.46	Positive allosteric modulation of rat GluN1/GluN2B expressed in Xenopus laevis o...	30622023
Glutamate receptor ionotropic, NMDA 2C	EC50	=	37000.0	nM	4.43	Positive allosteric modulation of GluN2C receptor (unknown origin) expressed in ...	29446949
Glutamate NMDA receptor; Grin1/Grin2c	EC50	=	37200.0	nM	4.43	Positive allosteric modulation of rat GluN1/GluN2C expressed in Xenopus laevis o...	30622023

PubMed	DOI	Target Context	# Activities
30622023	10.1016/j.ejmech.2018.12.054	Glutamate receptor ionotropic, NMDA 2A	3
30622023	10.1016/j.ejmech.2018.12.054	Glutamate receptor ionotropic, NMDA 2B	3
30622023	10.1016/j.ejmech.2018.12.054	Glutamate receptor ionotropic, NMDA 2C	3
30622023	10.1016/j.ejmech.2018.12.054	Glutamate receptor ionotropic, NMDA 2D	3
29446949	10.1021/acs.jmedchem.7b01640	Glutamate receptor ionotropic, NMDA 2D	1
29446949	10.1021/acs.jmedchem.7b01640	Glutamate receptor ionotropic, NMDA 2A	1
29446949	10.1021/acs.jmedchem.7b01640	Glutamate receptor ionotropic, NMDA 2B	1
29446949	10.1021/acs.jmedchem.7b01640	Glutamate receptor ionotropic, NMDA 2C	1
30622023	10.1016/j.ejmech.2018.12.054	Glutamate NMDA receptor; Grin1/Grin2a	1
30622023	10.1016/j.ejmech.2018.12.054	Glutamate NMDA receptor; Grin1/Grin2b	1
30622023	10.1016/j.ejmech.2018.12.054	Glutamate NMDA receptor; Grin1/Grin2c	1
30622023	10.1016/j.ejmech.2018.12.054	Ionotropic glutamate receptor NMDA 1/2D	1
30622023	10.1016/j.ejmech.2018.12.054	No relevant target	1

Data from ChEMBL 36 via Core Engine