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Compound Detail

CHEMBL4165329

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CCOc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165329
Phase Preclinical
Structure Type MOL
InChI Key QZDBRHWTRMODDO-VHEBQXMUSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
4.23
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.77
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 C17H20N2O5
MW 332.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.15

Activity Summary

IC50 4 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.96 5.59 110.0 2
NCI-H157
CHEMBL614783
 IC50 6.7 6.7 200.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.0 hr -
T1/2 138.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 110.0 nM 6.96 Cytotoxicity against human HeLa cells assessed as reduction in cell viability ir... 29172077
NCI-H157 IC50 = 200.0 nM 6.7 Cytotoxicity against human NCI-H157 cells assessed as reduction in cell viabilit... 29172077
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 3
29172077 10.1016/j.ejmech.2017.11.012 No relevant target 3
29172077 10.1016/j.ejmech.2017.11.012 ADMET 2
29172077 10.1016/j.ejmech.2017.11.012 NCI-H157 2

Data from ChEMBL 36 via Core Engine