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Compound Detail

CHEMBL511994

METYL DICHLOROASTERRATE
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COC(=O)c1cc(O)cc(OC)c1Oc1c(Cl)c(C)c(Cl)c(O)c1C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511994
Name METYL DICHLOROASTERRATE
Phase Preclinical
Structure Type MOL
InChI Key UWTOESDPWKUNBD-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

431.2
MW (Da)
4.09
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16Cl2O8
MW 431.22
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.89

Activity Summary

IC50 2 meas. best 5.84
Ki 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.84 4.945 1452.0 2
Unchecked
CHEMBL612545
 Ki 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1452.0 nM 5.84 Inhibition of Saccharomyces cerevisiae alpha-Glucosidase using p-nitrophenyl-alp... 26706176
Unchecked Ki = 2800.0 nM 5.55 Non-competitive inhibition of human alpha-glucosidase expressed in Saccharomyces... 27933892
Unchecked IC50 = 90000.0 nM 4.05 Inhibition of human alpha-glucosidase expressed in Saccharomyces cerevisiae usin... 27933892

Literature References

PubMed DOI Target Context # Activities
27933892 10.1021/acs.jnatprod.6b00766 Unchecked 3
11809055 10.1021/np0102758 Escherichia coli 1
11809055 10.1021/np0102758 Gaeumannomyces tritici 1
11809055 10.1021/np0102758 Rhizoctonia solani 1
11809055 10.1021/np0102758 Caenorhabditis elegans 1
22360613 10.1021/np200866z MCF7 1
26706176 10.1016/j.bmcl.2015.12.009 Unchecked 1
27933892 10.1021/acs.jnatprod.6b00766 MCF7 1
27933892 10.1021/acs.jnatprod.6b00766 HepG2 1
27933892 10.1021/acs.jnatprod.6b00766 Jurkat 1
27933892 10.1021/acs.jnatprod.6b00766 A549 1
27933892 10.1021/acs.jnatprod.6b00766 K562 1
27933892 10.1021/acs.jnatprod.6b00766 Caco-2 1

Data from ChEMBL 36 via Core Engine