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Compound Detail

CHEMBL4177012

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C=CCOc1cc(/N=N/c2cc(OC)c(OC)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4177012
Phase Preclinical
Structure Type MOL
InChI Key KGSQTFVPNCNMFM-FMQUCBEESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
4.40
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.57
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 C18H20N2O5
MW 344.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.06

Activity Summary

IC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 60000.0 nM 4.22 Cytotoxicity in human HeLa cells assessed as reduction in cell viability after 4... 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

Data from ChEMBL 36 via Core Engine