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Compound Detail

CHEMBL318196

ETHYL CINNAMATE
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CCOC(=O)/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318196
Name ETHYL CINNAMATE
Phase Preclinical
Structure Type MOL
InChI Key KBEBGUQPQBELIU-CMDGGOBGSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

176.2
MW (Da)
2.26
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.52
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 C11H12O2
MW 176.21
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.08

Activity Summary

IC50 4 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 4.5 4.5 31590.0 1
HL-60
CHEMBL383
 IC50 4.45 4.45 35690.0 1
THP-1
CHEMBL614245
 IC50 4.38 4.38 41230.0 1
A549
CHEMBL392
 IC50 4.3 4.3 50350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 31590.0 nM 4.5 Cytotoxicity against human A375 cells by MTT assay 19782567
HL-60 IC50 = 35690.0 nM 4.45 Cytotoxicity against human HL60 cells by MTT assay 19782567
THP-1 IC50 = 41230.0 nM 4.38 Cytotoxicity against human THP1 cells by MTT assay 19782567
A549 IC50 = 50350.0 nM 4.3 Cytotoxicity against human A549 cells by MTT assay 19782567

Literature References

PubMed DOI Target Context # Activities
28236590 10.1016/j.bmcl.2017.02.022 Unchecked 9
34225166 10.1016/j.bmc.2021.116299 Unchecked 4
21955679 10.1016/j.ejmech.2011.09.008 HUVEC 3
- 10.1584/jpestics.25.263 Athelia rolfsii 3
- 10.1584/jpestics.25.263 Brassica rapa subsp. chinensis 2
28236590 10.1016/j.bmcl.2017.02.022 No relevant target 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
17927202 10.1021/jf070014p Hylobius abietis 1
- 10.1584/jpestics.25.263 Pythium 1
691008 10.1021/jm00206a021 NON-PROTEIN TARGET 1
28236590 10.1016/j.bmcl.2017.02.022 BALB/3T3 1

Data from ChEMBL 36 via Core Engine