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Compound Detail

CHEMBL481044

ELEMICIN
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C=CCc1cc(OC)c2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481044
Name ELEMICIN
Phase Preclinical
Structure Type MOL
InChI Key BNWJOHGLIBDBOB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

192.2
MW (Da)
2.15
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.69
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 C11H12O3
MW 192.21
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 1.03

Activity Summary

IC50 2 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.31 4.31 48600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 48600.0 nM 4.31 Inhibition of LPS-induced NO production in mouse RAW264.7 cells incubated for 24... 31642320

Literature References

PubMed DOI Target Context # Activities
31244145 10.1021/acs.jnatprod.8b00878 Unchecked 5
31244145 10.1021/acs.jnatprod.8b00878 Mus musculus 3
31642320 10.1021/acs.jnatprod.9b00520 RAW264.7 2
10543891 10.1021/np9805443 Microsporum canis 2
10543891 10.1021/np9805443 Nannizzia gypsea 2
10543891 10.1021/np9805443 Trichophyton mentagrophytes 2
10543891 10.1021/np9805443 Trichophyton rubrum 2
10543891 10.1021/np9805443 Epidermophyton floccosum 2
28551100 10.1016/j.bmcl.2017.05.055 Unchecked 2
31244145 10.1021/acs.jnatprod.8b00878 No relevant target 2
10543891 10.1021/np9805443 Aspergillus flavus 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
20879744 10.1021/np100447a Alpha-glucosidase MAL62 1
21049975 10.1021/np1004278 Paracentrotus lividus 1
10543891 10.1021/np9805443 Aspergillus niger 1
10543891 10.1021/np9805443 Aspergillus fumigatus 1
7760070 10.1021/np50115a019 Cladosporium cucumerinum 1
36858050 10.1021/acs.jmedchem.2c01406 KB 1
10543891 10.1021/np9805443 Saccharomyces cerevisiae 1
10543891 10.1021/np9805443 Candida albicans 1

Data from ChEMBL 36 via Core Engine