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Compound Detail

CHEMBL73639

BUTENONE
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CC(=O)/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73639
Name BUTENONE
Phase Preclinical
Structure Type MOL
InChI Key BWHOZHOGCMHOBV-BQYQJAHWSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

146.2
MW (Da)
2.29
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.58
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 C10H10O
MW 146.19
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness 0.58

Activity Summary

IC50 6 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.77 4.77 17000.0 1
Spodoptera exigua
CHEMBL613321
 IC50 4.5 4.5 31350.0 1
Unchecked
CHEMBL612545
 IC50 4.48 4.48 33310.0 1
Phenol oxidase
CHEMBL2366412
 IC50 4.42 4.42 38310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 17000.0 nM 4.77 In vitro cell growth inhibitory activity against K562 human chronic myelogenous ... -
Spodoptera exigua IC50 = 31350.0 nM 4.5 Inhibition of immune responses in Spodoptera exigua fifth-instar larvae assessed... 22447611
Unchecked IC50 = 33310.0 nM 4.48 Inhibition of PLA2 in hemocytes of Spodoptera exigua fifth-instar larvae using p... 22447611
Phenol oxidase IC50 = 38310.0 nM 4.42 Inhibition of phenoloxidase activity in hemolymph of Spodoptera exigua fifth-ins... 22447611

Literature References

PubMed DOI Target Context # Activities
36966660 10.1016/j.bmc.2023.117255 Molecular identity unknown 4
17067159 10.1021/np060252z KB 2
22447611 10.1128/aem.00301-12 Plutella xylostella 2
22447611 10.1128/aem.00301-12 Phenol oxidase 2
22447611 10.1128/aem.00301-12 Unchecked 2
32871343 10.1016/j.ejmech.2020.112741 HTH-type transcriptional regulator LuxR 1
12161116 10.1016/s0960-894x(02)00428-6 Escherichia coli 1
33988379 10.1021/acs.jmedchem.1c00560 No relevant target 1
26796952 10.1016/j.bmc.2015.12.049 Raji 1
25278230 10.1016/j.bmcl.2014.09.028 No relevant target 1
- 10.1007/s00044-010-9305-6 Culex quinquefasciatus 1
22447611 10.1128/aem.00301-12 Spodoptera exigua 1
19682771 10.1016/j.ejmech.2009.07.013 Rattus norvegicus 1
19155103 10.1016/j.ejmech.2008.12.011 Nucleic Acid 1
19155103 10.1016/j.ejmech.2008.12.011 NON-PROTEIN TARGET 1
19155103 10.1016/j.ejmech.2008.12.011 HeLa 1
19155103 10.1016/j.ejmech.2008.12.011 HL-60 1
17067159 10.1021/np060252z A549 1
- 10.1016/S0960-894X(97)10147-0 K562 1
9857096 10.1021/jm980424s Quinone oxidoreductase 1

Data from ChEMBL 36 via Core Engine