Compound Detail

CHEMBL405317

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c1ccc(-c2ccc(-c3nc(-c4ccccn4)no3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL405317
Phase	Preclinical
Structure Type	MOL
InChI Key	QWGJENMOSGJVGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

299.3

MW (Da)

4.47

ALogP

HBA

HBD

51.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H13N3O
MW	299.33
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-1.43

Activity Summary

IC50 13 meas. best 7.42

EC50 6 meas. best 6.91

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Luciferin 4-monooxygenase CHEMBL5150	IC50	7.42	6.185	38.0	2
Luciferin 4-monooxygenase CHEMBL5567	IC50	7.1	6.5583	80.0	6
Luciferin 4-monooxygenase CHEMBL5567	EC50	6.91	6.91	122.0	1
Unchecked CHEMBL612545	EC50	6.72	6.105	189.0	2
Krueppel-like factor 5 CHEMBL1293249	IC50	6.44	6.44	359.6	1
Unchecked CHEMBL612545	IC50	6.01	5.6067	967.0	3
Jurkat CHEMBL397	IC50	5.93	5.93	1170.0	1
BJ CHEMBL614358	EC50	5.77	5.4133	1691.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Luciferin 4-monooxygenase	IC50	=	38.0	nM	7.42	Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by non...	19215089
Luciferin 4-monooxygenase	IC50	=	80.0	nM	7.1	Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompet...	19215089
Luciferin 4-monooxygenase	IC50	=	100.0	nM	7.0	Inhibition of Photinus pyralis luciferase	18363348
Luciferin 4-monooxygenase	EC50	=	122.0	nM	6.91	PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit...	-
Luciferin 4-monooxygenase	IC50	=	140.0	nM	6.85	Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay	18363348
Unchecked	EC50	=	189.0	nM	6.72	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Luciferin 4-monooxygenase	IC50	=	300.0	nM	6.52	Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay	18363348
Krueppel-like factor 5	IC50	=	359.6	nM	6.44	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Luciferin 4-monooxygenase	IC50	=	500.0	nM	6.3	Inhibition of Photinus pyralis luciferase by Easy lite assay	18363348
Unchecked	IC50	=	967.0	nM	6.01	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both...	-
Jurkat	IC50	=	1170.0	nM	5.93	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
BJ	EC50	=	1691.0	nM	5.77	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	IC50	=	1690.0	nM	5.77	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
Luciferin 4-monooxygenase	IC50	=	2600.0	nM	5.58	Inhibition of Photinus pyralis luciferase by PK-Light assay	18363348
Unchecked	EC50	=	3272.0	nM	5.49	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	3638.0	nM	5.44	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	9085.0	nM	5.04	PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do...	-
BJ	EC50	=	9384.0	nM	5.03	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Luciferin 4-monooxygenase	IC50	=	11300.0	nM	4.95	Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by non...	19215089

Literature References

PubMed	DOI	Target Context	# Activities
18363348	10.1021/jm701302v	Luciferin 4-monooxygenase	5
19215089	10.1021/jm8014525	Luciferin 4-monooxygenase	5
18363348	10.1021/jm701302v	Unchecked	2

Data from ChEMBL 36 via Core Engine