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Compound Detail

CHEMBL2227916

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CCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)(OC)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2227916
Phase Preclinical
Structure Type MOL
InChI Key REFVXEBOWZUQMN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

371.1
MW (Da)
4.14
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17Cl2O6P
MW 371.15
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cucumis sativus
CHEMBL613956
 IC50 6.49 5.67 327.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cucumis sativus IC50 = 327.0 nM 6.49 Herbicidal activity against Cucumis sativus Jin 4 (cucumber) assessed as inhibit... 21452831
Cucumis sativus IC50 = 14000.0 nM 4.85 Herbicidal activity against Cucumis sativus Jin 4 (cucumber) assessed as inhibit... 21452831

Literature References

PubMed DOI Target Context # Activities
21452831 10.1021/jf104247w Cucumis sativus 2
21452831 10.1021/jf104247w Medicago sativa 2
21452831 10.1021/jf104247w Amaranthus retroflexus 2
21452831 10.1021/jf104247w Brassica rapa subsp. oleifera 2
21452831 10.1021/jf104247w Digitaria sanguinalis 2
21452831 10.1021/jf104247w Echinochloa crus-galli 2

Data from ChEMBL 36 via Core Engine