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Compound Detail

CHEMBL161957

SANTIN
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COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161957
Name SANTIN
Phase Preclinical
Structure Type MOL
InChI Key DWZAJFZEYZIHPO-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
2.90
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O7
MW 344.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.22

Activity Summary

IC50 7 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xanthine dehydrogenase/oxidase
CHEMBL3649
 IC50 6.66 6.66 220.0 1
Tubulin
CHEMBL2095182
 IC50 5.24 5.24 5700.0 1
Xanthine dehydrogenase/oxidase
CHEMBL1929
 IC50 4.44 4.44 36500.0 1
B16
CHEMBL381
 IC50 4.34 4.34 45700.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.2 4.2 63150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Xanthine dehydrogenase/oxidase IC50 = 220.0 nM 6.66 Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincuba... 29207340
Tubulin IC50 = 5700.0 nM 5.24 Inhibition of tubulin (unknown origin) polymerization preincubated for 45 mins f... 25659770
Xanthine dehydrogenase/oxidase IC50 = 36500.0 nM 4.44 Inhibition of xanthine oxidase by spectrophotometry 10425142
B16 IC50 = 45700.0 nM 4.34 Cytotoxicity against mouse B16 cells assessed as cell viability after 48 hrs by ... 25659770
Leishmania amazonensis IC50 = 63150.0 nM 4.2 Leishmanicidal activity against promastigote stage of Leishmania amazonensis MHO... 25659770

Literature References

PubMed DOI Target Context # Activities
9051913 10.1021/np960163u Mus musculus 3
25659770 10.1016/j.ejmech.2015.01.012 Tubulin 2
30145372 10.1016/j.ejmech.2018.08.033 Dihydroorotate dehydrogenase (fumarate) 2
29207340 10.1016/j.ejmech.2017.11.071 Xanthine dehydrogenase/oxidase 2
25659770 10.1016/j.ejmech.2015.01.012 Trypanosoma brucei gambiense 2
25659770 10.1016/j.ejmech.2015.01.012 L6 2
1847431 10.1021/jm00106a039 Enterovirus C 2
- 10.1007/s00044-013-0485-8 Mycobacterium tuberculosis 2
10395518 10.1021/np980536m Candida albicans 2
22082562 10.1016/j.bmcl.2011.10.072 Enoyl-acyl-carrier protein reductase 1
10395518 10.1021/np980536m Aspergillus niger 1
10395518 10.1021/np980536m Staphylococcus aureus 1
10395518 10.1021/np980536m Escherichia coli 1
25659770 10.1016/j.ejmech.2015.01.012 B16 1
25659770 10.1016/j.ejmech.2015.01.012 NON-PROTEIN TARGET 1
25659770 10.1016/j.ejmech.2015.01.012 Leishmania amazonensis 1
25659770 10.1016/j.ejmech.2015.01.012 Plasmodium falciparum 1
10395518 10.1021/np980536m Bacillus subtilis 1
10425142 10.1021/np990009i Xanthine dehydrogenase/oxidase 1
31646857 10.1021/acs.jnatprod.9b00674 Unchecked 1

Data from ChEMBL 36 via Core Engine