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Compound Detail

CHEMBL2397969

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COc1ccc(/C=C/S(=O)(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397969
Phase Preclinical
Structure Type MOL
InChI Key IHPLMPVEVZXKNL-SNAWJCMRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.3
MW (Da)
3.39
ALogP
4
HBA
2
HBD
81.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11F5N2O3S
MW 394.32
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.63

Activity Summary

IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.46 4.46 35000.0 1
DU-145
CHEMBL613508
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 35000.0 nM 4.46 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 23750455
DU-145 IC50 = 35000.0 nM 4.46 Cytotoxicity against human DU145 cells after 96 hrs by trypan blue exclusion ass... 23750455

Literature References

PubMed DOI Target Context # Activities
23750455 10.1021/jm400575x K562 2
23750455 10.1021/jm400575x DU-145 2

Data from ChEMBL 36 via Core Engine