Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4091102

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccsc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091102
Phase Preclinical
Structure Type MOL
InChI Key ZTSOYJSOTXMXJE-MDZDMXLPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
5.52
ALogP
7
HBA
0
HBD
62.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O4S
MW 446.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.33

Activity Summary

IC50 3 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.5 5.5 3200.0 1
Huh-7
CHEMBL614039
 IC50 5.44 5.44 3600.0 1
MCF7
CHEMBL387
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3200.0 nM 5.5 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 28219046
Huh-7 IC50 = 3600.0 nM 5.44 Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs... 28219046
MCF7 IC50 = 4900.0 nM 5.31 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 28219046

Literature References

PubMed DOI Target Context # Activities
28219046 10.1016/j.ejmech.2017.02.002 Huh-7 1
28219046 10.1016/j.ejmech.2017.02.002 MCF7 1
28219046 10.1016/j.ejmech.2017.02.002 HCT-116 1
28219046 10.1016/j.ejmech.2017.02.002 Unchecked 1

Data from ChEMBL 36 via Core Engine