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Compound Detail

CHEMBL1094910

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Cc1ccccc1NC(=S)N/N=C/c1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094910
Phase Preclinical
Structure Type MOL
InChI Key QJDSAINTKHVHPT-XDHOZWIPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.86
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4S
MW 320.42
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.99

Activity Summary

IC50 2 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.37 4.37 42250.0 1
HL-60
CHEMBL383
 IC50 4.13 4.13 73200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 42250.0 nM 4.37 Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam... 20353152
HL-60 IC50 = 73200.0 nM 4.13 Antiproliferative activity against human HL60 cells after 72 hrs by sulforhodami... 20353152

Literature References

PubMed DOI Target Context # Activities
20353152 10.1021/jm9014394 HeLa 1
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 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine