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Compound Detail

CHEMBL445206

ISOEUGENOL
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C/C=C\c1ccc(O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445206
Name ISOEUGENOL
Phase Preclinical
Structure Type MOL
InChI Key BJIOGJUNALELMI-ARJAWSKDSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

164.2
MW (Da)
2.43
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.73
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 C10H12O2
MW 164.20
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 1.11

Activity Summary

IC50 4 meas. best 5.05
Ki 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.05 4.71 8840.0 2
Unchecked
CHEMBL612545
 Ki 4.85 4.85 14200.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.39 4.39 40670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 8840.0 nM 5.05 Antioxidant activity assessed as residual ABTS+ radical scavenging activity afte... 21843909
Unchecked Ki = 14200.0 nM 4.85 Inhibition of Cochliobolus lunatus CYP53A15 expressed in Escherichia coli 18505250
Radical scavenging activity IC50 = 40670.0 nM 4.39 Antioxidant activity assessed as residual DPPH radical scavenging activity after... 21843909
NON-PROTEIN TARGET IC50 = 42260.0 nM 4.37 Antioxidant activity assessed as superoxide radical scavenging activity after 40... 21843909

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 270
21843909 10.1016/j.ejmech.2011.07.041 NON-PROTEIN TARGET 12
18505250 10.1021/jm800030e Curvularia lunata 4
10543891 10.1021/np9805443 Epidermophyton floccosum 2
12568544 10.1021/jf0208278 Dermatophagoides farinae 2
12568544 10.1021/jf0208278 Dermatophagoides pteronyssinus 2
25686593 10.1016/j.ejmech.2015.02.007 Nakaseomyces glabratus 2
25686593 10.1016/j.ejmech.2015.02.007 Candida albicans 2
25686593 10.1016/j.ejmech.2015.02.007 Candida tropicalis 2
10543891 10.1021/np9805443 Trichophyton rubrum 2
10543891 10.1021/np9805443 Trichophyton mentagrophytes 2
10543891 10.1021/np9805443 Nannizzia gypsea 2
10543891 10.1021/np9805443 Microsporum canis 2
16134935 10.1021/jm050403f Androgen receptor 1
10543891 10.1021/np9805443 Candida albicans 1
10543891 10.1021/np9805443 Saccharomyces cerevisiae 1
10543891 10.1021/np9805443 Cryptococcus neoformans 1
10543891 10.1021/np9805443 Aspergillus flavus 1
8463795 10.1021/np50092a006 Malassezia furfur 1
8463795 10.1021/np50092a006 Candida albicans 1

Data from ChEMBL 36 via Core Engine