Compound Detail

CHEMBL4800326

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN(C)C(=O)Cn1c(=O)n(C)c2ncc(-c3cccc(C(F)(F)F)c3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4800326
Phase	Preclinical
Structure Type	MOL
InChI Key	CHUALODKFSBYCN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.4

MW (Da)

2.51

ALogP

HBA

HBD

60.1

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.33

Ki 1 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.72	7.72	19.0	1
Glutamate receptor ionotropic, NMDA 2B CHEMBL1904	IC50	7.33	7.33	47.0	1
Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603	IC50	7.33	7.33	47.0	1
Unchecked CHEMBL612545	IC50	7.33	7.33	47.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	19.0	nM	7.72	Displacement of 3-[3H] 1-(azetidin-1-yl)-2-[6-(4-fluoro-3-methyl-phenyl)pyrrolo[...	32787105
Unchecked	IC50	=	47.0	nM	7.33	Negative allosteric modulation of human GluN1a/GluN2B receptor expressed in CHO ...	32787105
Glutamate receptor ionotropic, NMDA 2B	IC50	=	47.0	nM	7.33	Standard cell-based calcium flux assay: NMDA receptors are ion channels that are...	-
Glutamate NMDA receptor; GRIN1/GRIN2B	IC50	=	47.0	nM	7.33	Biological Assay (standard): NMDA receptors are ion channels that are highly per...	-

PubMed	DOI	Target Context	# Activities
32787105	10.1021/acs.jmedchem.9b02113	ADMET	4
32787105	10.1021/acs.jmedchem.9b02113	Unchecked	2
32787105	10.1021/acs.jmedchem.9b02113	No relevant target	2
32787105	10.1021/acs.jmedchem.9b02113	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine