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Compound Detail

CHEMBL4569185

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O=C(/C=C/c1cc(O)ccc1O)OCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4569185
Phase Preclinical
Structure Type MOL
InChI Key YEVVZBAHSYINRD-DHZHZOJOSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.29
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18O4
MW 298.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.58

Activity Summary

IC50 3 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.22 5.97 600.0 2
JJN-3
CHEMBL4296444
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 600.0 nM 6.22 Growth inhibition of human MM1.R cells after 48 hrs by PrestoBlue cell viability... 33210536
Unchecked IC50 = 1900.0 nM 5.72 Growth inhibition of human KMM-1 cells after 48 hrs by PrestoBlue cell viability... 33210536
JJN-3 IC50 = 3900.0 nM 5.41 Growth inhibition of human JJN-3 cells after 48 hrs by PrestoBlue cell viability... 33210536

Literature References

PubMed DOI Target Context # Activities
33210536 10.1021/acs.jnatprod.0c00350 Unchecked 15
33210536 10.1021/acs.jnatprod.0c00350 JJN-3 2
31260889 10.1016/j.ejmech.2019.06.060 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine