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Compound Detail

CHEMBL393222

WIGHTEONE
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CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393222
Name WIGHTEONE
Phase Preclinical
Structure Type MOL
InChI Key KIMDVVKVNNSHGZ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.09
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H18O5
MW 338.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.85

Activity Summary

IC50 4 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4030.0 1
U-937
CHEMBL612794
 IC50 4.55 4.5033 28000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4030.0 nM 5.39 Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition of p-ni... 21619045
U-937 IC50 = 28000.0 nM 4.55 Antiproliferative activity against human U937 cells after 24 hrs by WST-8 assay 17158054
U-937 IC50 = 32000.0 nM 4.5 Antiproliferative activity against human U937 cells after 72 hrs by WST-8 assay 17158054
U-937 IC50 = 35000.0 nM 4.46 Antiproliferative activity against human U937 cells after 48 hrs by WST-8 assay 17158054

Literature References

PubMed DOI Target Context # Activities
17158054 10.1016/j.bmc.2006.09.024 U-937 3
20934335 10.1016/j.bmcl.2010.09.077 Neuraminidase 3
11170668 10.1021/np000406p HSC-2 2
12932139 10.1021/np030024u Candida albicans 2
12932139 10.1021/np030024u Aspergillus fumigatus 2
26227773 10.1016/j.bmcl.2015.07.017 Pancreatic triacylglycerol lipase 2
21619045 10.1021/np100896w Unchecked 2
21619045 10.1021/np100896w Enoyl-acyl-carrier protein reductase 2
33170684 10.1021/acs.jnatprod.0c00932 Listeria monocytogenes 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
28522265 10.1016/j.bmc.2017.05.009 SW480 1
28522265 10.1016/j.bmc.2017.05.009 MCF7 1
19705860 10.1021/np900271m Unchecked 1
19705860 10.1021/np900271m Estrogen receptor beta 1
19705860 10.1021/np900271m Estrogen receptor 1
12932139 10.1021/np030024u Cryptococcus neoformans 1
12932139 10.1021/np030024u Aspergillus nidulans 1
12932139 10.1021/np030024u Pichia kudriavzevii 1
12932139 10.1021/np030024u Nakaseomyces glabratus 1
12932139 10.1021/np030024u Candida parapsilosis 1

Data from ChEMBL 36 via Core Engine