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Compound Detail

CHEMBL274467

ACETOPHENONE
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CC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274467
Name ACETOPHENONE
Phase Preclinical
Structure Type MOL
InChI Key KWOLFJPFCHCOCG-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

120.2
MW (Da)
1.89
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H8O
MW 120.15
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness -0.51

Activity Summary

IC50 8 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.01 6.01 984.0 1
Lactuca sativa
CHEMBL613874
 IC50 4.34 4.32 45700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 984.0 nM 6.01 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability b... 30594028
Lactuca sativa IC50 = 45700.0 nM 4.34 Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of root de... 11929285
Lactuca sativa IC50 = 49500.0 nM 4.3 Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot d... 11929285

Literature References

PubMed DOI Target Context # Activities
11929285 10.1021/jf011108g Lactuca sativa 5
11929285 10.1021/jf011108g Lolium multiflorum 5
11929285 10.1021/jf011108g Trifolium pratense 4
11929285 10.1021/jf011108g Physalis ixocarpa 4
36966660 10.1016/j.bmc.2023.117255 Molecular identity unknown 4
894678 10.1021/jm00218a017 No relevant target 4
18558667 10.1021/jm701549s No relevant target 4
27908763 10.1016/j.bmcl.2016.11.048 No relevant target 3
18006320 10.1016/j.bmc.2007.10.096 3-alpha-hydroxysteroid dehydrogenase 3
24559867 10.1016/j.bmc.2014.01.023 Nuclear receptor ROR-alpha 2
24559867 10.1016/j.bmc.2014.01.023 Nuclear receptor ROR-gamma 2
10956200 10.1021/jm0000822 No relevant target 2
11754587 10.1021/jm010289a No relevant target 2
19640715 10.1016/j.bmcl.2009.07.082 Unchecked 2
24559867 10.1016/j.bmc.2014.01.023 Nuclear receptor ROR-beta 2
15925511 10.1016/j.bmcl.2005.04.064 No relevant target 1
18326070 10.1016/j.bmc.2007.10.102 Tyrosinase 1
11448232 10.1021/jm0100990 No relevant target 1
10866370 10.1016/s0960-894x(00)00172-4 No relevant target 1
3172126 10.1021/jm00118a010 No relevant target 1

Data from ChEMBL 36 via Core Engine