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Compound Detail

CHEMBL388525

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O=c1c2ccccc2oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388525
Phase Preclinical
Structure Type MOL
InChI Key GTHOERCJZSJGHB-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.36
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.58
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 C13H8O4
MW 228.20
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness 1.18

Activity Summary

IC50 16 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.95 4.95 11200.0 2
MDA-MB-231
CHEMBL400
 IC50 4.94 4.935 11600.0 2
HepG2
CHEMBL395
 IC50 4.93 4.8567 11700.0 3
COLO 320
CHEMBL614257
 IC50 4.82 4.82 15100.0 1
Alpha glucosidase
CHEMBL3833502
 IC50 4.45 4.45 35200.0 1
K562
CHEMBL385
 IC50 4.35 4.35 45100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 11200.0 nM 4.95 Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay 28376372
MCF7 IC50 = 11230.0 nM 4.95 Growth inhibition of human MCF7 cells after 24 hrs by MTT assay 29609121
MDA-MB-231 IC50 = 11600.0 nM 4.94 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... 28376372
HepG2 IC50 = 11700.0 nM 4.93 Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay 28376372
HepG2 IC50 = 11710.0 nM 4.93 Growth inhibition of human HepG2 cells after 24 hrs by MTT assay 29609121
MDA-MB-231 IC50 = 11620.0 nM 4.93 Growth inhibition of human MDA-MB-231 cells after 24 hrs by MTT assay 29609121
COLO 320 IC50 = 15100.0 nM 4.82 Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa... 28376372
HepG2 IC50 = 19500.0 nM 4.71 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 30684866
Alpha glucosidase IC50 = 35200.0 nM 4.45 Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate incubat... 30282319
K562 IC50 = 45100.0 nM 4.35 Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay 28376372

Literature References

PubMed DOI Target Context # Activities
28919339 10.1016/j.bmcl.2017.09.011 DNA topoisomerase 2-alpha 8
22552195 10.1016/j.bmcl.2012.04.028 Neuraminidase 4
18632275 10.1016/j.bmc.2008.06.043 Unchecked 2
22537683 10.1016/j.bmc.2012.03.074 Moraxella catarrhalis 1
36863494 10.1016/j.bmcl.2023.129211 BHK-21 1
- 10.6019/CHEMBL3301361 No relevant target 1
22552195 10.1016/j.bmcl.2012.04.028 Influenza A virus 1
22552195 10.1016/j.bmcl.2012.04.028 Unchecked 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
17331734 10.1016/j.bmc.2007.02.030 Unchecked 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
21708415 10.1016/j.ejmech.2011.06.003 Unchecked 1
17614292 10.1016/j.bmc.2007.06.037 UACC-62 1
17614292 10.1016/j.bmc.2007.06.037 SF-268 1
17614292 10.1016/j.bmc.2007.06.037 NCI-H460 1

Data from ChEMBL 36 via Core Engine