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

CHEMBL5417440

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=S(=O)(c1ccccc1)N1CCN(c2ncnc3c2ncn3C2CCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417440
Phase Preclinical
Structure Type MOL
InChI Key DURXEGWJHLRBDL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
2.45
ALogP
7
HBA
0
HBD
84.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O2S
MW 412.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.51

Activity Summary

IC50 3 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.95 4.95 11200.0 1
HCT-116
CHEMBL394
 IC50 4.92 4.92 12000.0 1
Huh-7
CHEMBL614039
 IC50 4.88 4.88 13100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 11200.0 nM 4.95 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38107180
HCT-116 IC50 = 12000.0 nM 4.92 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 38107180
Huh-7 IC50 = 13100.0 nM 4.88 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38107180

Literature References

PubMed DOI Target Context # Activities
38107180 10.1039/d3md00440f Huh-7 1
38107180 10.1039/d3md00440f HCT-116 1
38107180 10.1039/d3md00440f MCF7 1

Data from ChEMBL 36 via Core Engine