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Compound Detail

CHEMBL2271140

4-ACETYL TREMETONE
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C=C(C)[C@H]1Cc2c(ccc(C(C)=O)c2OC(C)=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2271140
Name 4-ACETYL TREMETONE
Phase Preclinical
Structure Type MOL
InChI Key PBIJNGYJRVKXNV-CQSZACIVSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
2.69
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.36
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 C15H16O4
MW 260.29
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.33

Activity Summary

IC50 8 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trifolium pratense
CHEMBL2366744
 IC50 4.35 4.35 45000.0 2
Physalis ixocarpa
CHEMBL2366827
 IC50 4.18 4.165 65500.0 2
Lolium multiflorum
CHEMBL2367274
 IC50 4.09 4.075 82100.0 2
Lactuca sativa
CHEMBL613874
 IC50 4.06 4.055 87500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trifolium pratense IC50 = 45000.0 nM 4.35 Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of ... 11929285
Trifolium pratense IC50 = 45000.0 nM 4.35 Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of ... 11929285
Physalis ixocarpa IC50 = 65500.0 nM 4.18 Phytotoxicity against Physalis ixocarpa assessed as inhibition of shoot developm... 11929285
Physalis ixocarpa IC50 = 70100.0 nM 4.15 Phytotoxicity against Physalis ixocarpa assessed as inhibition of root developme... 11929285
Lolium multiflorum IC50 = 82100.0 nM 4.09 Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibiti... 11929285
Lactuca sativa IC50 = 87500.0 nM 4.06 Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of root de... 11929285
Lolium multiflorum IC50 = 87500.0 nM 4.06 Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibiti... 11929285
Lactuca sativa IC50 = 89500.0 nM 4.05 Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot d... 11929285

Literature References

PubMed DOI Target Context # Activities
11929285 10.1021/jf011108g Lolium multiflorum 8
11929285 10.1021/jf011108g Lactuca sativa 7
11929285 10.1021/jf011108g Trifolium pratense 6
11929285 10.1021/jf011108g Physalis ixocarpa 5
11929285 10.1021/jf011108g Spinacia oleracea 2
11929285 10.1021/jf011108g Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine