Compound Detail

CHEMBL2251728

PYROXASULFONE

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Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1OC(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2251728
Name	PYROXASULFONE
Phase	Preclinical
Structure Type	MOL
InChI Key	CASLETQIYIQFTQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.3

MW (Da)

2.47

ALogP

HBA

HBD

82.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 7.52

IC50 1 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Echinochloa crus-galli CHEMBL612343	EC50	7.52	7.52	30.0	1
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Echinochloa crus-galli	EC50	=	30.0	nM	7.52	Inhibition of shoot elongation in Echinochloa crus-galli (barnyard grass)	-
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of Very long-chain fatty acid elongase in Echinochloa crus-galli (bar...	-

PubMed	DOI	Target Context	# Activities
-	10.1016/j.cropro.2011.03.026	Amaranthus palmeri	2
-	10.1584/jpestics.J12-05	Unchecked	2
-	10.1016/j.cropro.2011.03.026	Digitaria	1
-	10.1016/j.cropro.2011.03.026	Digitaria sanguinalis	1
-	10.1016/j.cropro.2011.03.026	Echinochloa crus-galli	1
-	10.1016/j.cropro.2011.03.026	Abutilon theophrasti	1
-	10.1016/j.cropro.2011.03.026	Amaranthus	1
-	10.1016/j.cropro.2011.03.026	Setaria viridis	1
-	10.1016/j.cropro.2011.03.026	Chenopodium album	1
-	10.1016/j.cropro.2011.03.026	Amaranthus retroflexus	1
-	10.1584/jpestics.J12-05	Echinochloa crus-galli	1

Data from ChEMBL 36 via Core Engine