Compound Detail

CHEMBL4799503

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Cc1csc(-c2cnc3c(c2)n(CC(=O)N(C)C)c(=O)n3C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4799503
Phase	Preclinical
Structure Type	MOL
InChI Key	YHSHZMVEPTTZEN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.4

MW (Da)

1.86

ALogP

HBA

HBD

60.1

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.52

Ki 1 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor ionotropic, NMDA 2B CHEMBL1904	IC50	7.52	7.52	30.0	1
Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603	IC50	7.52	7.52	30.0	1
Unchecked CHEMBL612545	IC50	6.67	6.67	216.0	1
Unchecked CHEMBL612545	Ki	6.57	6.57	270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor ionotropic, NMDA 2B	IC50	=	30.0	nM	7.52	Standard cell-based calcium flux assay: NMDA receptors are ion channels that are...	-
Glutamate NMDA receptor; GRIN1/GRIN2B	IC50	=	30.0	nM	7.52	Biological Assay (standard): NMDA receptors are ion channels that are highly per...	-
Unchecked	IC50	=	216.0	nM	6.67	Negative allosteric modulation of human GluN1a/GluN2B receptor expressed in CHO ...	32787105
Unchecked	Ki	=	270.0	nM	6.57	Displacement of 3-[3H] 1-(azetidin-1-yl)-2-[6-(4-fluoro-3-methyl-phenyl)pyrrolo[...	32787105

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