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Compound Detail

CHEMBL2397959

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COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(NC(C(=O)O)c3ccccc3)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397959
Phase Preclinical
Structure Type MOL
InChI Key LFHQIQKSFBRNRC-OUKQBFOZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
4.37
ALogP
8
HBA
3
HBD
132.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N2O8S
MW 528.58
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 7.12 7.12 75.0 1
K562
CHEMBL385
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 75.0 nM 7.12 Cytotoxicity against human DU145 cells after 96 hrs by trypan blue exclusion ass... 23750455
K562 IC50 = 300.0 nM 6.52 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 23750455

Literature References

PubMed DOI Target Context # Activities
23750455 10.1021/jm400575x K562 2
23750455 10.1021/jm400575x DU-145 2
23750455 10.1021/jm400575x No relevant target 1

Data from ChEMBL 36 via Core Engine