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Compound Detail

CHEMBL4278165

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O=S(=O)(O)CCCn1/c(=N\N=C/c2cccc(C(F)(F)F)c2)sc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278165
Phase Preclinical
Structure Type MOL
InChI Key PGUVTHDDLFWWFN-FUABGYEQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.93
ALogP
6
HBA
1
HBD
84.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16F3N3O3S2
MW 443.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.80

Activity Summary

IC50 2 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.32 4.32 48000.0 1
Unchecked
CHEMBL612545
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 48000.0 nM 4.32 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30109001
Unchecked IC50 = 76000.0 nM 4.12 Inhibition of human topoisomerase-2 assessed as reduction in relaxation of super... 30109001

Literature References

PubMed DOI Target Context # Activities
30109001 10.1039/C8MD00219C Unchecked 3
30109001 10.1039/C8MD00219C A549 1
30109001 10.1039/C8MD00219C HCT-116 1
30109001 10.1039/C8MD00219C ZR-75-30 1

Data from ChEMBL 36 via Core Engine