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Compound Detail

CHEMBL4161895

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COc1cc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc(C=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161895
Phase Preclinical
Structure Type MOL
InChI Key WFVIVHONFUPYHK-VHEBQXMUSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
3.65
ALogP
8
HBA
1
HBD
98.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O6
MW 346.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.18

Activity Summary

IC50 4 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 5.28 5.015 5300.0 2
HeLa
CHEMBL399
 IC50 4.92 4.885 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 5300.0 nM 5.28 Cytotoxicity against human NCI-H157 cells assessed as reduction in cell viabilit... 29172077
HeLa IC50 = 12000.0 nM 4.92 Cytotoxicity against human HeLa cells assessed as reduction in cell viability ir... 29172077
HeLa IC50 = 14000.0 nM 4.85 Cytotoxicity in human HeLa cells assessed as reduction in cell viability after 4... 29172077
NCI-H157 IC50 = 18000.0 nM 4.75 Cytotoxicity in human NCI-H157 cells assessed as reduction in cell viability aft... 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