Compound Detail

CHEMBL1256630

PENDIMETHALIN

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CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1256630
Name	PENDIMETHALIN
Phase	Preclinical
Structure Type	MOL
InChI Key	CHIFOSRWCNZCFN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

281.3

MW (Da)

3.72

ALogP

HBA

HBD

98.3

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C13H19N3O4
MW	281.31
Aromatic Rings	1
Heavy Atoms	20
NP-Likeness	-0.86

Activity Summary

IC50 13 meas. best 6.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cryptosporidium parvum CHEMBL612855	IC50	6.72	6.72	190.0	1
Toxoplasma gondii CHEMBL612888	IC50	6.58	5.7233	260.0	12

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cryptosporidium parvum	IC50	=	190.0	nM	6.72	Antimicrobial activity against Cryptosporidium parvum by short-term in vitro cul...	20145086
Toxoplasma gondii	IC50	=	260.0	nM	6.58	Antimicrobial activity against Toxoplasma gondii RH infected in HFF cells by pla...	20145086
Toxoplasma gondii	IC50	=	340.0	nM	6.47	Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2...	20145086
Toxoplasma gondii	IC50	=	710.0	nM	6.15	Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2...	20145086
Toxoplasma gondii	IC50	=	750.0	nM	6.12	Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin S6...	20145086
Toxoplasma gondii	IC50	=	1000.0	nM	6.0	Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2...	20145086
Toxoplasma gondii	IC50	=	1100.0	nM	5.96	Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2...	20145086
Toxoplasma gondii	IC50	=	2500.0	nM	5.6	Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin H2...	20145086
Toxoplasma gondii	IC50	=	3200.0	nM	5.5	Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin V4...	20145086
Toxoplasma gondii	IC50	=	3200.0	nM	5.5	Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin F2...	20145086
Toxoplasma gondii	IC50	=	9700.0	nM	5.01	Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2...	20145086
Toxoplasma gondii	IC50	=	12200.0	nM	4.91	Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin T2...	20145086
Toxoplasma gondii	IC50	=	13200.0	nM	4.88	Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin L1...	20145086

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/j.cropro.2005.09.017	Calopogonium mucunoides	40
-	10.1016/j.cropro.2005.09.017	Euphorbia heterophylla	40
-	10.1016/j.cropro.2005.09.017	Synedrella nodiflora	40
-	10.1016/j.cropro.2005.09.017	Abelmoschus esculentus	32
-	10.1016/j.cropro.2005.09.017	Corchorus olitorius	32
-	10.1016/j.cropro.2005.09.017	Ageratum conyzoides	20
-	10.1016/j.cropro.2007.03.017	Sesamum indicum	18
-	10.1016/j.cropro.2005.09.017	Chromolaena odorata	15
20145086	10.1128/aac.01150-09	Toxoplasma gondii	12
-	10.1016/j.cropro.2005.09.017	Talinum fruticosum	10
-	10.1016/j.cropro.2005.09.017	Rottboellia cochinchinensis	10
-	10.1016/j.cropro.2005.09.017	Cyperus rotundus	10
-	10.1016/j.cropro.2005.09.017	Commelina diffusa	10
-	10.1016/j.cropro.2007.03.017	Urochloa platyphylla	6
-	10.1016/j.cropro.2007.03.017	Amaranthus tuberculatus	6
-	10.1016/j.cropro.2005.09.017	Mimosa pudica	5
-	10.1016/j.cropro.2005.09.017	Asteraceae	5
-	10.1016/j.cropro.2010.08.021	Crotalaria juncea	3
14518939	10.1021/jf034644c	Lactuca sativa	3
-	10.1016/j.cropro.2005.09.008	Cyperus rotundus	2

Data from ChEMBL 36 via Core Engine