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Compound Detail

CHEMBL361025

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O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361025
Phase Preclinical
Structure Type MOL
InChI Key JJUNZBRHHGLJQW-UHFFFAOYSA-N
9
Targets
13
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 1.43

Activity Summary

IC50 13 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.1 5.1 8000.0 1
Alpha-glucosidase
CHEMBL5291954
 IC50 4.83 4.83 14700.0 1
Unchecked
CHEMBL612545
 IC50 4.83 4.83 14700.0 1
HepG2
CHEMBL395
 IC50 4.74 4.74 18300.0 1
MDA-MB-231
CHEMBL400
 IC50 4.6 4.6 25100.0 1
MCF7
CHEMBL387
 IC50 4.51 4.51 31200.0 1
Maltase-glucoamylase
CHEMBL2074
 IC50 4.5 4.5 31800.0 1
SMMC-7721
CHEMBL613831
 IC50 4.41 4.41 38520.0 1
Fatty acid synthase
CHEMBL4158
 IC50 4.39 4.39 40980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 8000.0 nM 5.1 Concentration required to inhibit monoamine oxidase activity by 50% 15482934
Unchecked IC50 = 14700.0 nM 4.83 Inhibition of yeast alpha glucosidase in phosphate buffer after 0.5 hrs by spect... 18632275
Alpha-glucosidase IC50 = 14700.0 nM 4.83 Inhibition of baker's yeast alpha-glucosidase using PNP as substrate preincubate... 30282319
HepG2 IC50 = 18300.0 nM 4.74 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 30684866
MDA-MB-231 IC50 = 25100.0 nM 4.6 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... 28376372
MCF7 IC50 = 31200.0 nM 4.51 Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay 28376372
Maltase-glucoamylase IC50 = 31800.0 nM 4.5 Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincu... 30282319
SMMC-7721 IC50 = 38520.0 nM 4.41 Cytotoxicity against Taxol-resistant human SMMC7721 cells measured after 48 hrs ... 28065566
Fatty acid synthase IC50 = 40980.0 nM 4.39 Inhibition of FAS 20817450

Literature References

PubMed DOI Target Context # Activities
22552195 10.1016/j.bmcl.2012.04.028 Neuraminidase 4
18632275 10.1016/j.bmc.2008.06.043 Unchecked 2
30282319 10.1016/j.ejmech.2018.07.073 Alpha-glucosidase 2
22552195 10.1016/j.bmcl.2012.04.028 Unchecked 1
15482934 10.1016/j.bmcl.2004.08.066 Amine oxidase [flavin-containing] A 1
28376372 10.1016/j.ejmech.2017.03.068 MCF7 1
28376372 10.1016/j.ejmech.2017.03.068 MDA-MB-231 1
28065566 10.1016/j.bmcl.2016.12.045 SMMC-7721 1
28065566 10.1016/j.bmcl.2016.12.045 A549 1
28065566 10.1016/j.bmcl.2016.12.045 NCI/ADR-RES 1
27466696 10.1021/acs.jnatprod.6b00417 Molecular identity unknown 1
22552195 10.1016/j.bmcl.2012.04.028 Influenza A virus 1
22537683 10.1016/j.bmc.2012.03.074 Staphylococcus aureus 1
20817450 10.1016/j.bmcl.2010.08.061 Fatty acid synthase 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

Data from ChEMBL 36 via Core Engine