Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2397979

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(NC(C)C(=O)O)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397979
Phase Preclinical
Structure Type MOL
InChI Key JGEBQZOUIYKDTM-CMDGGOBGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
3.02
ALogP
8
HBA
3
HBD
132.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2O8S
MW 466.51
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.1 8.1 8.0 1
DU-145
CHEMBL613508
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 8.0 nM 8.1 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 23750455
DU-145 IC50 = 40.0 nM 7.4 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
23750455 10.1021/jm400575x No relevant target 1

Data from ChEMBL 36 via Core Engine