Compound Detail

CHEMBL1416439

Enter ChEMBL ID:

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

O=C1/C(=C/C=C/c2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1416439
Phase	Preclinical
Structure Type	MOL
InChI Key	YIUMXULORVBWLL-SPGDJUBISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

2.93

ALogP

HBA

HBD

79.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Diacylglycerol kinase alpha CHEMBL4105787	IC50	6.22	6.22	600.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.51	5.51	3097.9	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.15	5.15	7130.0	1
Calpain-2 catalytic subunit CHEMBL4143	IC50	5.08	5.08	8278.4	1
Phospholipase A2 CHEMBL4426	IC50	4.89	4.89	13000.0	1
Guanyl-specific ribonuclease T1 CHEMBL1075043	IC50	4.73	4.73	18474.0	1
Likely tRNA 2'-phosphotransferase CHEMBL1293308	IC50	4.68	4.68	20824.0	1
Aminopeptidase N CHEMBL4117	IC50	4.65	4.65	22590.0	1
Bifunctional protein GlmU CHEMBL1293297	IC50	4.3	4.3	49580.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Diacylglycerol kinase alpha	IC50	=	600.0	nM	6.22	Inhibition of human DGK alpha using 1, 2-Dilauroyl-sn-glycerol as substrate by A...	37465293
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	3097.86	nM	5.51	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Cysteine protease ATG4B	IC50	=	7130.0	nM	5.15	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Calpain-2 catalytic subunit	IC50	=	8278.37	nM	5.08	PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a...	-
Phospholipase A2	IC50	=	13000.0	nM	4.89	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-
Guanyl-specific ribonuclease T1	IC50	=	18474.0	nM	4.73	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of tRNA 2'-phosphotransferas...	-
Likely tRNA 2'-phosphotransferase	IC50	=	20824.0	nM	4.68	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do...	-
Aminopeptidase N	IC50	=	22590.0	nM	4.65	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep...	-
Bifunctional protein GlmU	IC50	=	49580.0	nM	4.3	PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra...	-

PubMed	DOI	Target Context	# Activities
37465293	10.1021/acsmedchemlett.3c00063	Diacylglycerol kinase alpha	1

Data from ChEMBL 36 via Core Engine