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Compound Detail

CHEMBL4094372

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COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccccc3Cl)=NO2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094372
Phase Preclinical
Structure Type MOL
InChI Key ZDTOCZCXBWEKTF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.9
MW (Da)
5.15
ALogP
7
HBA
1
HBD
78.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24ClNO6
MW 469.92
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.26

Activity Summary

IC50 2 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.09 6.09 810.0 1
HeLa
CHEMBL399
 IC50 5.49 5.49 3270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 810.0 nM 6.09 Cytotoxicity against human PC3 cells assessed as reduction in cell viability inc... 28803799
HeLa IC50 = 3270.0 nM 5.49 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 28803799

Literature References

PubMed DOI Target Context # Activities
28803799 10.1016/j.bmc.2017.07.048 PC-3 1
28803799 10.1016/j.bmc.2017.07.048 HeLa 1

Data from ChEMBL 36 via Core Engine