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Compound Detail

CHEMBL468353

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O=c1c2ccc(O)cc2oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468353
Phase Preclinical
Structure Type MOL
InChI Key WRIILVBYWBDSMT-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

244.2
MW (Da)
2.06
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H8O5
MW 244.20
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 1.38

Activity Summary

IC50 9 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.7 4.7 19800.0 1
Unchecked
CHEMBL612545
 IC50 4.38 4.38 41500.0 2
K562
CHEMBL385
 IC50 4.25 4.25 55600.0 1
MDA-MB-231
CHEMBL400
 IC50 4.25 4.25 55600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 19800.0 nM 4.7 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 30684866
Unchecked IC50 = 41500.0 nM 4.38 Inhibition of yeast alpha glucosidase in phosphate buffer after 0.5 hrs by spect... 18632275
Unchecked IC50 = 41500.0 nM 4.38 Inhibition of yeast alpha-glucosidase using PNP glycoside as substrate after 30 ... 21708415
MDA-MB-231 IC50 = 55600.0 nM 4.25 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... 28376372
K562 IC50 = 55600.0 nM 4.25 Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay 28376372

Literature References

PubMed DOI Target Context # Activities
26681070 10.1021/acs.jmedchem.5b01500 ADMET 7
26681070 10.1021/acs.jmedchem.5b01500 Staphylococcus aureus 3
22595179 10.1016/j.bmcl.2012.04.084 NON-PROTEIN TARGET 3
18632275 10.1016/j.bmc.2008.06.043 Unchecked 2
22595179 10.1016/j.bmcl.2012.04.084 KB 1
31901382 10.1016/j.bmcl.2019.126927 No relevant target 1
28416134 10.1016/j.bmcl.2017.04.017 Bacillus subtilis 1
28416134 10.1016/j.bmcl.2017.04.017 Staphylococcus aureus 1
26681070 10.1021/acs.jmedchem.5b01500 Bacillus cereus 1
25474410 10.1021/jm501285x Staphylococcus aureus 1
22595179 10.1016/j.bmcl.2012.04.084 DU-145 1
22595179 10.1016/j.bmcl.2012.04.084 A549 1
22537683 10.1016/j.bmc.2012.03.074 Jurkat 1
22537683 10.1016/j.bmc.2012.03.074 HepG2 1
22537683 10.1016/j.bmc.2012.03.074 Escherichia coli 1
22537683 10.1016/j.bmc.2012.03.074 Haemophilus influenzae 1
22537683 10.1016/j.bmc.2012.03.074 Moraxella catarrhalis 1
22537683 10.1016/j.bmc.2012.03.074 Streptococcus pyogenes 1
22537683 10.1016/j.bmc.2012.03.074 Streptococcus pneumoniae 1
22537683 10.1016/j.bmc.2012.03.074 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine