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Compound Detail

CHEMBL118111

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CCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118111
Phase Preclinical
Structure Type MOL
InChI Key MVBSOBMQLAJJRB-CSKARUKUSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
3.62
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H22O4
MW 278.35
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.85

Activity Summary

IC50 6 meas. best 5.56
EC50 3 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 EC50 6.63 5.985 236.0 2
BeWo
CHEMBL614525
 IC50 5.56 5.56 2770.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.35 4.91 4460.0 2
Amyloid-beta precursor protein
CHEMBL2487
 EC50 4.98 4.98 10400.0 1
HeLa
CHEMBL399
 IC50 4.67 4.67 21510.0 1
SiHa
CHEMBL612542
 IC50 4.45 4.45 35750.0 1
HepG2
CHEMBL395
 IC50 4.35 4.35 44710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 EC50 = 236.0 nM 6.63 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... 18667320
BeWo IC50 = 2770.0 nM 5.56 Antitumor activity against human Bewo cells assessed as inhibition of cell growt... 25160837
NON-PROTEIN TARGET IC50 = 4460.0 nM 5.35 Antitumor activity against human HL60 cells assessed as inhibition of cell growt... 25160837
RAW264.7 EC50 = 4594.0 nM 5.34 Cytotoxicity against mouse RAW264.7 cells assessed as cell survival after 24 hrs... 18667320
Amyloid-beta precursor protein EC50 = 10400.0 nM 4.98 Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation aft... 28759879
HeLa IC50 = 21510.0 nM 4.67 Antitumor activity against human HeLa cells assessed as inhibition of cell growt... 25160837
NON-PROTEIN TARGET IC50 = 33990.0 nM 4.47 Antitumor activity against human SGC7901 cells assessed as inhibition of cell gr... 25160837
SiHa IC50 = 35750.0 nM 4.45 Antitumor activity against human SiHa cells assessed as inhibition of cell growt... 25160837
HepG2 IC50 = 44710.0 nM 4.35 Antitumor activity against human HepG2 cells assessed as inhibition of cell grow... 25160837

Literature References

PubMed DOI Target Context # Activities
18667320 10.1016/j.bmc.2008.07.006 RAW264.7 3
25160837 10.1016/j.bmcl.2014.08.024 NON-PROTEIN TARGET 2
28759879 10.1016/j.ejmech.2017.07.026 Unchecked 2
28759879 10.1016/j.ejmech.2017.07.026 No relevant target 2
11212107 10.1016/s0960-894x(00)00656-9 Saccharomyces cerevisiae 1
18952420 10.1016/j.bmcl.2008.10.046 Human immunodeficiency virus type 1 integrase 1
25160837 10.1016/j.bmcl.2014.08.024 SiHa 1
25160837 10.1016/j.bmcl.2014.08.024 HeLa 1
25160837 10.1016/j.bmcl.2014.08.024 BeWo 1
25160837 10.1016/j.bmcl.2014.08.024 HepG2 1
28759879 10.1016/j.ejmech.2017.07.026 Amyloid-beta precursor protein 1
34218084 10.1016/j.ejmech.2021.113669 Helicobacter pylori 1

Data from ChEMBL 36 via Core Engine