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Compound Detail

CHEMBL2271143

10,11-DIHYDRO TREMETONE
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CC(=O)c1ccc2c(c1)C[C@H](C(C)C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2271143
Name 10,11-DIHYDRO TREMETONE
Phase Preclinical
Structure Type MOL
InChI Key SJSDMYAMNRSNKZ-CYBMUJFWSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

204.3
MW (Da)
2.85
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.69
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 C13H16O2
MW 204.27
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.69

Activity Summary

IC50 8 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lactuca sativa
CHEMBL613874
 IC50 4.76 4.76 17300.0 2
Physalis ixocarpa
CHEMBL2366827
 IC50 4.72 4.71 19100.0 2
Trifolium pratense
CHEMBL2366744
 IC50 4.63 4.585 23200.0 2
Lolium multiflorum
CHEMBL2367274
 IC50 4.53 4.515 29300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lactuca sativa IC50 = 17400.0 nM 4.76 Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of root de... 11929285
Lactuca sativa IC50 = 17300.0 nM 4.76 Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot d... 11929285
Physalis ixocarpa IC50 = 19100.0 nM 4.72 Phytotoxicity against Physalis ixocarpa assessed as inhibition of root developme... 11929285
Physalis ixocarpa IC50 = 20100.0 nM 4.7 Phytotoxicity against Physalis ixocarpa assessed as inhibition of shoot developm... 11929285
Trifolium pratense IC50 = 23200.0 nM 4.63 Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of ... 11929285
Trifolium pratense IC50 = 28600.0 nM 4.54 Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of ... 11929285
Lolium multiflorum IC50 = 29300.0 nM 4.53 Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibiti... 11929285
Lolium multiflorum IC50 = 31900.0 nM 4.5 Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibiti... 11929285

Literature References

PubMed DOI Target Context # Activities
11929285 10.1021/jf011108g Trifolium pratense 4
11929285 10.1021/jf011108g Physalis ixocarpa 4
11929285 10.1021/jf011108g Lactuca sativa 4
11929285 10.1021/jf011108g Lolium multiflorum 4
11929285 10.1021/jf011108g Radical scavenging activity 1
11929285 10.1021/jf011108g Spinacia oleracea 1

Data from ChEMBL 36 via Core Engine