Compound Detail

CHEMBL2271446

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CCC(=O)ON1C(=O)COc2ccc(Cl)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2271446
Phase	Preclinical
Structure Type	MOL
InChI Key	QKKXJQCICDFYSG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

255.7

MW (Da)

1.93

ALogP

HBA

HBD

55.8

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oryza sativa CHEMBL613061	IC50	5.52	5.52	3000.0	1
Echinochloa crus-galli CHEMBL612343	IC50	4.85	4.85	14000.0	1
Avena fatua CHEMBL612834	IC50	4.71	4.71	19260.0	1
Triticum aestivum CHEMBL612836	IC50	4.33	4.33	46630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oryza sativa	IC50	=	3000.0	nM	5.52	Phytotoxicity against Oryza sativa (rice) assessed as inhibition of root elongat...	20628996
Echinochloa crus-galli	IC50	=	14000.0	nM	4.85	Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as ...	20628996
Avena fatua	IC50	=	19260.0	nM	4.71	Herbicidal activity against Avena fatua assessed as inhibition of root length af...	20628996
Triticum aestivum	IC50	=	46630.0	nM	4.33	Phytotoxicity against Triticum aestivum (wheat) assessed as inhibition of root e...	20628996

PubMed	DOI	Target Context	# Activities
20628996	10.1002/ps.1992	Avena fatua	3
20628996	10.1002/ps.1992	Echinochloa crus-galli	3
20628996	10.1002/ps.1992	Unchecked	2
20628996	10.1002/ps.1992	Triticum aestivum	2
20628996	10.1002/ps.1992	Oryza sativa	2

Data from ChEMBL 36 via Core Engine