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Compound Detail

CHEMBL95956

4-METHOXY ETHYL CINNAMATE
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CCOC(=O)/C=C/c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95956
Name 4-METHOXY ETHYL CINNAMATE
Phase Preclinical
Structure Type MOL
InChI Key DHNGCHLFKUPGPX-RMKNXTFCSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

206.2
MW (Da)
2.27
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H14O3
MW 206.24
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.06

Activity Summary

IC50 5 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.53 4.53 29640.0 1
A-375
CHEMBL613859
 IC50 4.5 4.5 31290.0 1
THP-1
CHEMBL614245
 IC50 4.47 4.47 33520.0 1
Unchecked
CHEMBL612545
 IC50 4.3 4.3 50000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 29640.0 nM 4.53 Cytotoxicity against human HL60 cells by MTT assay 19782567
A-375 IC50 = 31290.0 nM 4.5 Cytotoxicity against human A375 cells by MTT assay 19782567
THP-1 IC50 = 33520.0 nM 4.47 Cytotoxicity against human THP1 cells by MTT assay 19782567
Unchecked IC50 = 50000.0 nM 4.3 Inhibition of alpha-glucosidase activity 15125954
Unchecked IC50 = 50000.0 nM 4.3 Inhibition of baker's yeast alpha-glucosidase using PNP-G as substrate preincuba... 35367706

Literature References

PubMed DOI Target Context # Activities
34225166 10.1016/j.bmc.2021.116299 Unchecked 4
26916438 10.1016/j.bmcl.2016.02.036 Unchecked 3
22280816 10.1016/j.ejmech.2011.12.029 Mycobacterium tuberculosis 2
15125954 10.1016/j.bmcl.2004.03.037 Unchecked 1
19782567 10.1016/j.bmcl.2009.09.032 THP-1 1
19782567 10.1016/j.bmcl.2009.09.032 HL-60 1
19782567 10.1016/j.bmcl.2009.09.032 A-375 1
19782567 10.1016/j.bmcl.2009.09.032 A549 1
- 10.1007/s00044-011-9938-0 Alpha-glucosidase MAL62 1
35367706 10.1016/j.ejmech.2022.114282 Unchecked 1

Data from ChEMBL 36 via Core Engine