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Compound Detail

CHEMBL2397991

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COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c([N+](=O)[O-])c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397991
Phase Preclinical
Structure Type MOL
InChI Key ZIPLYDKKQIIAAM-BQYQJAHWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
3.04
ALogP
8
HBA
1
HBD
126.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O8S
MW 424.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.0 6.0 1000.0 1
DU-145
CHEMBL613508
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1000.0 nM 6.0 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 23750455
DU-145 IC50 = 2500.0 nM 5.6 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