Compound Detail

CHEMBL460694

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O=C(Oc1nc(-c2ccccn2)no1)c1ccc(-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL460694
Phase	Preclinical
Structure Type	MOL
InChI Key	QVEWIBAYDQPJFL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.3

MW (Da)

4.02

ALogP

HBA

HBD

78.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Luciferin 4-monooxygenase CHEMBL5150	IC50	7.4	5.5375	40.0	4
Luciferin 4-monooxygenase CHEMBL5567	IC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Luciferin 4-monooxygenase	IC50	=	40.0	nM	7.4	Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by non...	19215089
Luciferin 4-monooxygenase	IC50	=	1400.0	nM	5.85	Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompet...	19215089
Luciferin 4-monooxygenase	IC50	=	10000.0	nM	5.0	Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by non...	19215089
Luciferin 4-monooxygenase	IC50	=	13100.0	nM	4.88	Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by non...	19215089
Luciferin 4-monooxygenase	IC50	=	13400.0	nM	4.87	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