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

CHEMBL1095908

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
NC(=S)N/N=C/c1nc2ccccc2c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095908
Phase Preclinical
Structure Type MOL
InChI Key GKYBIJPQKYVPPY-CAOOACKPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
1.95
ALogP
4
HBA
2
HBD
76.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11N5S
MW 281.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.41

Activity Summary

IC50 3 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 5.13 5.13 7360.0 1
HT-29
CHEMBL384
 IC50 4.94 4.94 11520.0 1
HeLa
CHEMBL399
 IC50 4.66 4.66 21920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 7360.0 nM 5.13 Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod... 20353152
HT-29 IC50 = 11520.0 nM 4.94 Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam... 20353152
HeLa IC50 = 21920.0 nM 4.66 Antiproliferative activity against human HeLa cells after 72 hrs by sulforhodami... 20353152

Literature References

PubMed DOI Target Context # Activities
20353152 10.1021/jm9014394 HL-60 1
20353152 10.1021/jm9014394 HT-29 1
20353152 10.1021/jm9014394 SGC-7901 1
20353152 10.1021/jm9014394 HeLa 1
20353152 10.1021/jm9014394 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine