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Compound Detail

CHEMBL2035564

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

Basic Information

ChEMBL ID CHEMBL2035564
Name GEODIN HYDRATE
Phase Preclinical
Structure Type MOL
InChI Key MYFFDMMUGIQJQM-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

417.2
MW (Da)
4.00
ALogP
7
HBA
3
HBD
122.5
PSA (Ų)
0.62
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 C17H14Cl2O8
MW 417.20
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.99

Activity Summary

IC50 2 meas. best 7.04
Ki 2 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.04 5.65 91.0 2
Unchecked
CHEMBL612545
 Ki 5.26 5.23 5500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 91.0 nM 7.04 Inhibition of Saccharomyces cerevisiae alpha-Glucosidase using p-nitrophenyl-alp... 26706176
Unchecked Ki = 5500.0 nM 5.26 Non-competitive inhibition of human alpha-glucosidase expressed in Saccharomyces... 27933892
Unchecked Ki = 6300.0 nM 5.2 Competitive inhibition of human alpha-glucosidase expressed in Saccharomyces cer... 27933892
Unchecked IC50 = 55000.0 nM 4.26 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 4
29016131 10.1021/acs.jnatprod.6b00878 Human immunodeficiency virus 1 2
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
29016131 10.1021/acs.jnatprod.6b00878 SUP-T1 1

Data from ChEMBL 36 via Core Engine