Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL459695

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1c2ccc(O)cc2oc2cccc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459695
Phase Preclinical
Structure Type MOL
InChI Key IUSXGFFUHTXSRD-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
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 5 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.74 4.385 18400.0 2
Jurkat
CHEMBL397
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 18400.0 nM 4.74 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 30684866
Jurkat IC50 = 75000.0 nM 4.12 Cytotoxicity against human Jurkat T cells assessed as NADH level after overnight... 22537683
HepG2 IC50 = 93000.0 nM 4.03 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
24042007 10.1016/j.bmcl.2013.08.085 BV-2 2
24216090 10.1016/j.bmc.2013.10.027 NON-PROTEIN TARGET 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
30684866 10.1016/j.ejmech.2019.01.028 HepG2 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