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

CHEMBL4077050

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
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccsc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077050
Phase Preclinical
Structure Type MOL
InChI Key VMQWBDSQDWUIAG-VAWYXSNFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
5.50
ALogP
4
HBA
0
HBD
34.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N2OS
MW 356.45
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.77

Activity Summary

IC50 3 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.72 5.72 1900.0 1
Huh-7
CHEMBL614039
 IC50 5.33 5.33 4700.0 1
HCT-116
CHEMBL394
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1900.0 nM 5.72 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 28219046
Huh-7 IC50 = 4700.0 nM 5.33 Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs... 28219046
HCT-116 IC50 = 5100.0 nM 5.29 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 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