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Compound Detail

CHEMBL1095906

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

Basic Information

ChEMBL ID CHEMBL1095906
Phase Preclinical
Structure Type MOL
InChI Key GCEVKSTTWJUWFU-NTUHNPAUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

264.4
MW (Da)
2.07
ALogP
4
HBA
1
HBD
40.5
PSA (Ų)
0.51
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 C11H12N4S2
MW 264.38
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -2.12

Activity Summary

IC50 3 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.87 4.87 13380.0 1
SGC-7901
CHEMBL614909
 IC50 4.67 4.67 21417.0 1
HeLa
CHEMBL399
 IC50 4.32 4.32 48410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 13380.0 nM 4.87 Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam... 20353152
SGC-7901 IC50 = 21417.0 nM 4.67 Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod... 20353152
HeLa IC50 = 48410.0 nM 4.32 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 HeLa 1
20353152 10.1021/jm9014394 HT-29 1
20353152 10.1021/jm9014394 SGC-7901 1
20353152 10.1021/jm9014394 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine