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Quick search ChEMBL 36
Compound Detail

CHEMBL559945

BETA-IONONE
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CC(=O)/C=C/C1=C(C)CCCC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559945
Name BETA-IONONE
Phase Preclinical
Structure Type MOL
InChI Key PSQYTAPXSHCGMF-BQYQJAHWSA-N
1
Targets
8
Activities
1
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

192.3
MW (Da)
3.66
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H20O
MW 192.30
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 2.09

Activity Summary

IC50 8 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.38 4.215 42000.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 42000.0 nM 4.38 Growth inhibition of human MDA-MB-435 cells after 7 days relative to control 27474930
NON-PROTEIN TARGET IC50 = 89000.0 nM 4.05 Growth inhibition of human SGC7901 cells after 24 to 48 hrs by MTT assay 27474930

Literature References

PubMed DOI Target Context # Activities
27474930 10.1016/j.ejmech.2016.07.037 NON-PROTEIN TARGET 25
19223628 10.1128/aac.01293-08 Staphylococcus aureus 4
27474930 10.1016/j.ejmech.2016.07.037 MDA-MB-435 3
28094186 10.1016/j.bmcl.2017.01.008 Sodium-dependent serotonin transporter 3
19725582 10.1021/jm801218k NON-PROTEIN TARGET 2
19725582 10.1021/jm801218k PC-3 2
17602496 10.1021/jf070389a Thrips obscuratus 2
27474930 10.1016/j.ejmech.2016.07.037 MCF7 2
19725582 10.1021/jm801218k LNCaP 1
19725582 10.1021/jm801218k CWR22R 1
17602496 10.1021/jf070389a Thrips tabaci 1
34555613 10.1016/j.ejmech.2021.113841 Unchecked 1
34555613 10.1016/j.ejmech.2021.113841 No relevant target 1
34555613 10.1016/j.ejmech.2021.113841 HepG2 1
34555613 10.1016/j.ejmech.2021.113841 ARPE-19 1

Data from ChEMBL 36 via Core Engine