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Compound Detail

CHEMBL4758744

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Oc1ccc(/C=C/COCCCc2ccccc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758744
Phase Preclinical
Structure Type MOL
InChI Key RYAAPNIPJCZESZ-WEVVVXLNSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
3.76
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20O3
MW 284.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.64

Activity Summary

IC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.44 2000.0 2
JJN-3
CHEMBL4296444
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 Growth inhibition of human MM1.R cells after 48 hrs by PrestoBlue cell viability... 33210536
Unchecked IC50 = 6600.0 nM 5.18 Growth inhibition of human KMM-1 cells after 48 hrs by PrestoBlue cell viability... 33210536
JJN-3 IC50 = 14000.0 nM 4.85 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 6
33210536 10.1021/acs.jnatprod.0c00350 JJN-3 1

Data from ChEMBL 36 via Core Engine