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Compound Detail

CHEMBL2012991

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COc1ccc(CS(=O)(=O)/C=C/c2cc(F)c(F)cc2F)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012991
Phase Preclinical
Structure Type MOL
InChI Key CYEMQFVCEZPYDH-SNAWJCMRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.28
ALogP
4
HBA
1
HBD
69.4
PSA (Ų)
0.66
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 C16H14F3NO3S
MW 357.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.74

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.3 5.3 5000.0 1
K562
CHEMBL385
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 5000.0 nM 5.3 Cytotoxicity against human DU145 cells after 96 hrs by trypan blue exclusion ass... 21812421
K562 IC50 = 15000.0 nM 4.82 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 21812421

Literature References

PubMed DOI Target Context # Activities
21812421 10.1021/jm200570p DU-145 1
21812421 10.1021/jm200570p K562 1

Data from ChEMBL 36 via Core Engine