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Compound Detail

CHEMBL403176

EUDISTOMIN Y1
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O=C(c1ccc(O)cc1)c1nccc2c1[nH]c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL403176
Name EUDISTOMIN Y1
Phase Preclinical
Structure Type MOL
InChI Key DISBVDLVVUJENS-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
3.65
ALogP
3
HBA
2
HBD
66.0
PSA (Ų)
0.55
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 C18H12N2O2
MW 288.31
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness 0.40

Activity Summary

IC50 6 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate lyase
CHEMBL5359
 IC50 4.32 4.32 48200.0 1
A549
CHEMBL392
 IC50 4.14 4.14 71900.0 1
LS180
CHEMBL4296462
 IC50 4.05 4.05 89800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate lyase IC50 = 48200.0 nM 4.32 Inhibition of Candida albicans recombinant ICL assessed as formation of glyoxyla... 22652254
A549 IC50 = 71900.0 nM 4.14 Cytotoxicity against human A549 cells assessed as cell inhibition measured after... 36774698
LS180 IC50 = 89800.0 nM 4.05 Cytotoxicity against human LS180 cells assessed as cell inhibition measured afte... 36774698

Literature References

PubMed DOI Target Context # Activities
22652254 10.1016/j.bmc.2012.05.002 Candida albicans 1
36774698 10.1016/j.ejmech.2023.115193 A549 1
36774698 10.1016/j.ejmech.2023.115193 LS180 1
36774698 10.1016/j.ejmech.2023.115193 HepG2 1
36774698 10.1016/j.ejmech.2023.115193 SGC-7901 1
36774698 10.1016/j.ejmech.2023.115193 MDA-MB-231 1
22652254 10.1016/j.bmc.2012.05.002 Unchecked 1
22652254 10.1016/j.bmc.2012.05.002 Isocitrate lyase 1
22652254 10.1016/j.bmc.2012.05.002 Sortase A 1
22652254 10.1016/j.bmc.2012.05.002 A549 1
18247569 10.1021/np070064o Staphylococcus epidermidis 1
22652254 10.1016/j.bmc.2012.05.002 Trichophyton mentagrophytes 1
22652254 10.1016/j.bmc.2012.05.002 Trichophyton rubrum 1
22652254 10.1016/j.bmc.2012.05.002 Aspergillus fumigatus 1
22652254 10.1016/j.bmc.2012.05.002 Escherichia coli 1
22652254 10.1016/j.bmc.2012.05.002 Proteus vulgaris 1
22652254 10.1016/j.bmc.2012.05.002 Salmonella typhimurium 1
22652254 10.1016/j.bmc.2012.05.002 Micrococcus luteus 1
22652254 10.1016/j.bmc.2012.05.002 Bacillus subtilis 1
22652254 10.1016/j.bmc.2012.05.002 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine