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Compound Detail

CHEMBL470671

ESTRAGOLE
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C=CCc1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470671
Name ESTRAGOLE
Phase Preclinical
Structure Type MOL
InChI Key ZFMSMUAANRJZFM-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

148.2
MW (Da)
2.42
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.60
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 C10H12O
MW 148.20
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness 0.37

Activity Summary

IC50 3 meas. best 4.19
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.19 4.19 64100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 64100.0 nM 4.19 Inhibition of soybean 15-lipoxygenase 19157886
Unchecked IC50 = 64100.0 nM 4.19 Inhibition of 15-lipoxygenase form soybean 19251422

Literature References

PubMed DOI Target Context # Activities
24617303 10.1021/np400653p HepG2 23
7595592 10.1021/np50122a018 Psoroptes ovis 6
31244145 10.1021/acs.jnatprod.8b00878 Unchecked 4
36731248 10.1016/j.bmc.2023.117187 Staphylococcus aureus 4
- 10.1016/j.indcrop.2009.11.005 Acetylcholinesterase 3
15137830 10.1021/jf049631t Dermatophagoides pteronyssinus 2
15137830 10.1021/jf049631t Dermatophagoides farinae 2
36731248 10.1016/j.bmc.2023.117187 Quinolone resistance protein NorA 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
31244145 10.1021/acs.jnatprod.8b00878 No relevant target 2
31244145 10.1021/acs.jnatprod.8b00878 Mus musculus 2
36940609 10.1016/j.bmc.2023.117239 Chikungunya virus 1
36731248 10.1016/j.bmc.2023.117187 Multidrug export protein MepA 1
36731248 10.1016/j.bmc.2023.117187 Candida albicans 1
36731248 10.1016/j.bmc.2023.117187 Escherichia coli 1
28231520 10.1016/j.ejmech.2017.02.005 Meloidogyne incognita 1
19251422 10.1016/j.bmc.2009.02.009 Unchecked 1
19157886 10.1016/j.bmc.2008.12.065 Unchecked 1

Data from ChEMBL 36 via Core Engine