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Compound Detail

CHEMBL4166392

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COc1cc(/N=N/c2ccc(OC)c3ccccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166392
Phase Preclinical
Structure Type MOL
InChI Key HALGTPJVECYKNB-QURGRASLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
5.29
ALogP
6
HBA
0
HBD
61.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O4
MW 352.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.36

Activity Summary

IC50 2 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 4.05 4.025 90000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 90000.0 nM 4.05 Cytotoxicity in human NCI-H157 cells assessed as reduction in cell viability aft... 29172077
NCI-H157 IC50 = 100000.0 nM 4.0 Cytotoxicity against human NCI-H157 cells assessed as reduction in cell viabilit... 29172077

Literature References

PubMed DOI Target Context # Activities
29172077 10.1016/j.ejmech.2017.11.012 HeLa 2
29172077 10.1016/j.ejmech.2017.11.012 NCI-H157 2
29172077 10.1016/j.ejmech.2017.11.012 ADMET 1

Data from ChEMBL 36 via Core Engine