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Compound Detail

CHEMBL4281309

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COc1cc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281309
Phase Preclinical
Structure Type MOL
InChI Key VLARYZURBZCEOD-JLHYYAGUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.93
ALogP
5
HBA
1
HBD
73.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO5
MW 339.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.07

Activity Summary

IC50 3 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.96 4.96 10900.0 1
BGC-823
CHEMBL614526
 IC50 4.86 4.86 13900.0 1
SGC-7901
CHEMBL614909
 IC50 4.74 4.74 18300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 10900.0 nM 4.96 Cytotoxicity against human NCI-H460 cells assessed as cell growth inhibition aft... 29288946
BGC-823 IC50 = 13900.0 nM 4.86 Cytotoxicity against human BGC823 cells assessed as cell growth inhibition after... 29288946
SGC-7901 IC50 = 18300.0 nM 4.74 Cytotoxicity against human SGC7901 cells assessed as cell growth inhibition afte... 29288946

Literature References

PubMed DOI Target Context # Activities
29288946 10.1016/j.ejmech.2017.12.043 BGC-823 1
29288946 10.1016/j.ejmech.2017.12.043 SGC-7901 1
29288946 10.1016/j.ejmech.2017.12.043 NCI-H460 1

Data from ChEMBL 36 via Core Engine