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Compound Detail

CHEMBL2227682

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COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2227682
Phase Preclinical
Structure Type MOL
InChI Key WQIOJXADIUGZPC-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

419.2
MW (Da)
5.10
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17Cl2O6P
MW 419.20
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.79

Activity Summary

IC50 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cucumis sativus
CHEMBL613956
 IC50 7.85 6.45 14.2 2
Pyruvate dehydrogenase complex
CHEMBL2366570
 IC50 4.02 4.02 95380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cucumis sativus IC50 = 14.2 nM 7.85 Herbicidal activity against Cucumis sativus Jin 4 (cucumber) assessed as inhibit... 21452831
Cucumis sativus IC50 = 8950.0 nM 5.05 Herbicidal activity against Cucumis sativus Jin 4 (cucumber) assessed as inhibit... 21452831
Pyruvate dehydrogenase complex IC50 = 95380.0 nM 4.02 Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria asse... 21452831

Literature References

PubMed DOI Target Context # Activities
21452831 10.1021/jf104247w Digitaria sanguinalis 8
21452831 10.1021/jf104247w Pyruvate dehydrogenase complex 7
21452831 10.1021/jf104247w Setaria viridis 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 Echinochloa crus-galli 3
21452831 10.1021/jf104247w Amaranthus retroflexus 3
21452831 10.1021/jf104247w Cucumis sativus 2
21452831 10.1021/jf104247w Medicago sativa 2
21452831 10.1021/jf104247w Brassica rapa subsp. oleifera 2
21452831 10.1021/jf104247w Brassica juncea 1
21452831 10.1021/jf104247w Oryza sativa 1

Data from ChEMBL 36 via Core Engine