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Compound Detail

CHEMBL493921

PHENETHYL CINNAMATE
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O=C(/C=C/c1ccccc1)OCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493921
Name PHENETHYL CINNAMATE
Phase Preclinical
Structure Type MOL
InChI Key MJQVZIANGRDJBT-VAWYXSNFSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
3.49
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16O2
MW 252.31
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.17

Activity Summary

IC50 2 meas. best 4.75
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 4.75 4.75 18000.0 1
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B10 IC50 = 18000.0 nM 4.75 Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Esch... 22236472
Aldo-keto reductase family 1 member B1 IC50 = 23000.0 nM 4.64 Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Esche... 22236472

Literature References

PubMed DOI Target Context # Activities
28759879 10.1016/j.ejmech.2017.07.026 No relevant target 2
28759879 10.1016/j.ejmech.2017.07.026 Unchecked 2
24928402 10.1016/j.bmcl.2014.05.065 No relevant target 2
24928402 10.1016/j.bmcl.2014.05.065 Unchecked 2
23876066 10.1021/np400129z B16-F10 1
31158743 10.1016/j.ejmech.2019.05.059 Cholinesterase 1
31158743 10.1016/j.ejmech.2019.05.059 Acetylcholinesterase 1
28759879 10.1016/j.ejmech.2017.07.026 Amyloid-beta precursor protein 1
25314129 10.1021/jm500997m Transthyretin 1
18808096 10.1021/jm800718k Hormone-sensitive lipase 1
8704323 10.1271/bbb.60.909 Pythium 1
8704323 10.1271/bbb.60.909 Athelia rolfsii 1
15656657 10.1021/jf048935c Artemia salina 1
15656657 10.1021/jf048935c Spodoptera littoralis 1
15656657 10.1021/jf048935c Cladosporium herbarum 1
22236472 10.1016/j.ejmech.2011.12.034 Aldo-keto reductase family 1 member B10 1
22236472 10.1016/j.ejmech.2011.12.034 Aldo-keto reductase family 1 member B1 1
22236472 10.1016/j.ejmech.2011.12.034 Unchecked 1

Data from ChEMBL 36 via Core Engine