Compound Detail

CHEMBL259422

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O=c1c2ccccc2cnn1-c1nc2ccccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL259422
Phase	Preclinical
Structure Type	MOL
InChI Key	XAVNIJZYVBDIPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

279.3

MW (Da)

3.00

ALogP

HBA

HBD

47.8

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Luciferin 4-monooxygenase CHEMBL5567	IC50	6.82	6.484	150.0	5
Unchecked CHEMBL612545	IC50	5.29	5.29	5100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Luciferin 4-monooxygenase	IC50	=	150.0	nM	6.82	Inhibition of Photinus pyralis luciferase by Easy lite assay	18363348
Luciferin 4-monooxygenase	IC50	=	200.0	nM	6.7	Inhibition of Photinus pyralis luciferase by PK-Light assay	18363348
Luciferin 4-monooxygenase	IC50	=	300.0	nM	6.52	Inhibition of Photinus pyralis luciferase	18363348
Luciferin 4-monooxygenase	IC50	=	600.0	nM	6.22	Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay	18363348
Luciferin 4-monooxygenase	IC50	=	700.0	nM	6.16	Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay	18363348
Unchecked	IC50	=	5100.0	nM	5.29	Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay	18363348

PubMed	DOI	Target Context	# Activities
18363348	10.1021/jm701302v	Luciferin 4-monooxygenase	5
30523084	10.1126/science.aat9446	Plasmodium berghei	4
18363348	10.1021/jm701302v	Unchecked	2
30523084	10.1126/science.aat9446	HepG2-CD81	2

Data from ChEMBL 36 via Core Engine