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Compound Detail

CHEMBL469039

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O=c1c2c(O)cccc2oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469039
Phase Preclinical
Structure Type MOL
InChI Key USKKTSTUBVKGIU-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
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 1.44

Activity Summary

IC50 9 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.5 4.5 31600.0 1
MDA-MB-231
CHEMBL400
 IC50 4.48 4.48 33000.0 1
COLO 320
CHEMBL614257
 IC50 4.44 4.44 36400.0 1
HepG2
CHEMBL395
 IC50 4.26 4.155 55300.0 2
K562
CHEMBL385
 IC50 4.22 4.22 60100.0 1
Unchecked
CHEMBL612545
 IC50 4.09 4.09 81800.0 1
Jurkat
CHEMBL397
 IC50 4.08 4.08 83000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 31600.0 nM 4.5 Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay 28376372
MDA-MB-231 IC50 = 33000.0 nM 4.48 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... 28376372
COLO 320 IC50 = 36400.0 nM 4.44 Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa... 28376372
HepG2 IC50 = 55300.0 nM 4.26 Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay 28376372
K562 IC50 = 60100.0 nM 4.22 Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay 28376372
Unchecked IC50 = 81800.0 nM 4.09 Inhibition of yeast alpha glucosidase in phosphate buffer after 0.5 hrs by spect... 18632275
Jurkat IC50 = 83000.0 nM 4.08 Cytotoxicity against human Jurkat T cells assessed as NADH level after overnight... 22537683
HepG2 IC50 = 90000.0 nM 4.05 Cytotoxicity against human HepG2 cells assessed as NADH level after overnight in... 22537683

Literature References

PubMed DOI Target Context # Activities
18632275 10.1016/j.bmc.2008.06.043 Unchecked 2
22537683 10.1016/j.bmc.2012.03.074 Staphylococcus aureus 1
22537683 10.1016/j.bmc.2012.03.074 Streptococcus pneumoniae 1
22537683 10.1016/j.bmc.2012.03.074 Streptococcus pyogenes 1
22537683 10.1016/j.bmc.2012.03.074 Moraxella catarrhalis 1
22537683 10.1016/j.bmc.2012.03.074 Haemophilus influenzae 1
22537683 10.1016/j.bmc.2012.03.074 Escherichia coli 1
22537683 10.1016/j.bmc.2012.03.074 HepG2 1
22537683 10.1016/j.bmc.2012.03.074 Jurkat 1
28376372 10.1016/j.ejmech.2017.03.068 MDA-MB-231 1
28376372 10.1016/j.ejmech.2017.03.068 MCF7 1
28376372 10.1016/j.ejmech.2017.03.068 HepG2 1
28376372 10.1016/j.ejmech.2017.03.068 K562 1
28376372 10.1016/j.ejmech.2017.03.068 COLO 320 1
36863494 10.1016/j.bmcl.2023.129211 Human coronavirus OC43 1
36863494 10.1016/j.bmcl.2023.129211 BHK-21 1

Data from ChEMBL 36 via Core Engine