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Compound Detail

CHEMBL1094271

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NC(=S)N/N=C/c1cc2cccnc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094271
Phase Preclinical
Structure Type MOL
InChI Key SYMGSPICKBAZDI-LFYBBSHMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
1.46
ALogP
4
HBA
2
HBD
63.3
PSA (Ų)
0.47
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 C9H8N4S2
MW 236.32
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -2.31

Activity Summary

IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.2 5.2 6290.0 1
SGC-7901
CHEMBL614909
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 6290.0 nM 5.2 Antiproliferative activity against human HeLa cells after 72 hrs by sulforhodami... 20353152
SGC-7901 IC50 = 100000.0 nM 4.0 Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod... 20353152

Literature References

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

Data from ChEMBL 36 via Core Engine