Compound Detail

CHEMBL428789

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCOc1ccc2nc(NC(=O)Nc3cccs3)sc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL428789
Phase	Preclinical
Structure Type	MOL
InChI Key	JBLGCZDPPLPWSW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.4

MW (Da)

4.40

ALogP

HBA

HBD

63.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.22

EC50 1 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Luciferin 4-monooxygenase CHEMBL5567	IC50	6.22	5.522	600.0	5
Nuclear factor NF-kappa-B complex CHEMBL2094258	EC50	5.77	5.77	1683.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.06	5.06	8660.0	1
Sentrin-specific protease 6 CHEMBL1741215	IC50	4.72	4.72	19200.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	4.62	4.62	24100.0	1
Caspase-3 CHEMBL2334	IC50	4.52	4.52	29900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Luciferin 4-monooxygenase	IC50	=	600.0	nM	6.22	Inhibition of Photinus pyralis luciferase	18363348
Luciferin 4-monooxygenase	IC50	=	1450.0	nM	5.84	Inhibition of Photinus pyralis luciferase by PK-Light assay	18363348
Nuclear factor NF-kappa-B complex	EC50	=	1683.0	nM	5.77	PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa...	-
Luciferin 4-monooxygenase	IC50	=	2100.0	nM	5.68	Inhibition of Photinus pyralis luciferase by Easy lite assay	18363348
Sentrin-specific protease 7	IC50	=	8660.0	nM	5.06	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Luciferin 4-monooxygenase	IC50	=	11300.0	nM	4.95	Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay	18363348
Luciferin 4-monooxygenase	IC50	=	12000.0	nM	4.92	Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay	18363348
Sentrin-specific protease 6	IC50	=	19200.0	nM	4.72	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 8	IC50	=	24100.0	nM	4.62	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Caspase-3	IC50	=	29900.0	nM	4.52	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-

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

Data from ChEMBL 36 via Core Engine