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Compound Detail

CHEMBL1095907

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Cc1csc2sc(/C=N/NC(N)=S)c(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095907
Phase Preclinical
Structure Type MOL
InChI Key DXACLRIJOJFZHW-KGVSQERTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

269.4
MW (Da)
2.75
ALogP
4
HBA
2
HBD
50.4
PSA (Ų)
0.50
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 C10H11N3S3
MW 269.42
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.70

Activity Summary

IC50 2 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.95 5.95 1120.0 1
HT-29
CHEMBL384
 IC50 4.24 4.24 57500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1120.0 nM 5.95 Antiproliferative activity against human HeLa cells after 72 hrs by sulforhodami... 20353152
HT-29 IC50 = 57500.0 nM 4.24 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