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Compound Detail

CHEMBL4160439

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COc1cc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc(C=O)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160439
Phase Preclinical
Structure Type MOL
InChI Key CEAGPSSEADCMCT-FMQUCBEESA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.96
ALogP
8
HBA
0
HBD
87.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O6
MW 360.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.02

Activity Summary

IC50 4 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 5.44 5.22 3600.0 2
HeLa
CHEMBL399
 IC50 5.05 4.97 9000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 3600.0 nM 5.44 Cytotoxicity against human NCI-H157 cells assessed as reduction in cell viabilit... 29172077
HeLa IC50 = 9000.0 nM 5.05 Cytotoxicity in human HeLa cells assessed as reduction in cell viability after 4... 29172077
NCI-H157 IC50 = 10000.0 nM 5.0 Cytotoxicity in human NCI-H157 cells assessed as reduction in cell viability aft... 29172077
HeLa IC50 = 13000.0 nM 4.89 Cytotoxicity against human HeLa cells assessed as reduction in cell viability ir... 29172077

Literature References

PubMed DOI Target Context # Activities
29172077 10.1016/j.ejmech.2017.11.012 ADMET 2
29172077 10.1016/j.ejmech.2017.11.012 HeLa 2
29172077 10.1016/j.ejmech.2017.11.012 NCI-H157 2

Data from ChEMBL 36 via Core Engine