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Compound Detail

CHEMBL4283933

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CC(=O)Nc1cccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283933
Phase Preclinical
Structure Type MOL
InChI Key QLJXPFICGDJTSL-XNTDXEJSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
2.86
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N2O3
MW 306.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.84

Activity Summary

IC50 3 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BGC-823
CHEMBL614526
 IC50 5.04 5.04 9100.0 1
NCI-H460
CHEMBL396
 IC50 4.91 4.91 12300.0 1
SGC-7901
CHEMBL614909
 IC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BGC-823 IC50 = 9100.0 nM 5.04 Cytotoxicity against human BGC823 cells assessed as cell growth inhibition after... 29288946
NCI-H460 IC50 = 12300.0 nM 4.91 Cytotoxicity against human NCI-H460 cells assessed as cell growth inhibition aft... 29288946
SGC-7901 IC50 = 14100.0 nM 4.85 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