Compound Detail

CHEMBL460517

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c1ccc(-c2noc(-c3ccncc3)n2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL460517
Phase	Preclinical
Structure Type	MOL
InChI Key	PGEZOHXBGGUGOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

224.2

MW (Da)

2.19

ALogP

HBA

HBD

64.7

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Luciferin 4-monooxygenase CHEMBL5150	IC50	5.72	5.055	1900.0	4
Luciferin 4-monooxygenase CHEMBL5567	IC50	4.84	4.84	14400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Luciferin 4-monooxygenase	IC50	=	1900.0	nM	5.72	Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by non...	19215089
Luciferin 4-monooxygenase	IC50	=	8900.0	nM	5.05	Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by non...	19215089
Luciferin 4-monooxygenase	IC50	=	14100.0	nM	4.85	Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by non...	19215089
Luciferin 4-monooxygenase	IC50	=	14400.0	nM	4.84	Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompet...	19215089
Luciferin 4-monooxygenase	IC50	=	25300.0	nM	4.6	Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by non...	19215089

PubMed	DOI	Target Context	# Activities
19215089	10.1021/jm8014525	Luciferin 4-monooxygenase	5

Data from ChEMBL 36 via Core Engine