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Compound Detail

CHEMBL1098270

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NC(=S)N/N=C/c1cc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098270
Phase Preclinical
Structure Type MOL
InChI Key ONUOUADJAQHBSM-WUXMJOGZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
2.07
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.48
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 C10H9N3S2
MW 235.34
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -2.28

Activity Summary

IC50 2 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.17 5.17 6770.0 1
HT-29
CHEMBL384
 IC50 4.0 4.0 99160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 6770.0 nM 5.17 Antiproliferative activity against human HeLa cells after 72 hrs by sulforhodami... 20353152
HT-29 IC50 = 99160.0 nM 4.0 Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam... 20353152

Literature References

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

Data from ChEMBL 36 via Core Engine