Compound Detail

CHEMBL2227973

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CCOP(=O)(OCC)C(C)OC(=O)COc1ccc(Cl)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2227973
Phase	Preclinical
Structure Type	MOL
InChI Key	UVGGEXWYVOUAEV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.2

MW (Da)

4.53

ALogP

HBA

HBD

71.1

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cucumis sativus CHEMBL613956	IC50	6.52	6.52	300.0	1
Pyruvate dehydrogenase complex CHEMBL2366570	IC50	4.64	4.64	23120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cucumis sativus	IC50	=	300.0	nM	6.52	Herbicidal activity against Cucumis sativus Jin 4 (cucumber) assessed as inhibit...	21452831
Pyruvate dehydrogenase complex	IC50	=	23120.0	nM	4.64	Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria asse...	21452831

PubMed	DOI	Target Context	# Activities
21452831	10.1021/jf104247w	Pyruvate dehydrogenase complex	7
21452831	10.1021/jf104247w	Setaria viridis	6
21452831	10.1021/jf104247w	Digitaria sanguinalis	6
21452831	10.1021/jf104247w	Chenopodium album	6
21452831	10.1021/jf104247w	Amaranthus spinosus	6
21452831	10.1021/jf104247w	Abutilon theophrasti	6
21452831	10.1021/jf104247w	Brassica juncea	1
21452831	10.1021/jf104247w	Oryza sativa	1
21452831	10.1021/jf104247w	Echinochloa crus-galli	1
21452831	10.1021/jf104247w	Amaranthus retroflexus	1
21452831	10.1021/jf104247w	Cucumis sativus	1

Data from ChEMBL 36 via Core Engine