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Compound Detail

CHEMBL2227971

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

Basic Information

ChEMBL ID CHEMBL2227971
Phase Preclinical
Structure Type MOL
InChI Key MPOCMGQCJGUDHC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.2
MW (Da)
5.88
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21Cl2O6P
MW 447.25
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.75

Activity Summary

IC50 2 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cucumis sativus
CHEMBL613956
 IC50 7.31 7.31 48.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cucumis sativus IC50 = 48.8 nM 7.31 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

Data from ChEMBL 36 via Core Engine