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Compound Detail

CHEMBL2397985

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COc1ccc(NS(=O)(=O)/C=C/c2c(F)cc(F)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397985
Phase Preclinical
Structure Type MOL
InChI Key NSDFKXQJFBBBBA-VOTSOKGWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)
3.53
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.90
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 C15H12F3NO3S
MW 343.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.82 4.82 15000.0 1
DU-145
CHEMBL613508
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 15000.0 nM 4.82 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 23750455
DU-145 IC50 = 75000.0 nM 4.12 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