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

CHEMBL2397963

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)Nc2cc(N)c(OC)c(N)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397963
Phase Preclinical
Structure Type MOL
InChI Key BDZBAPUFKMBAPL-AATRIKPKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
2.30
ALogP
8
HBA
3
HBD
135.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O6S
MW 409.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.37

Activity Summary

IC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.6 5.6 2500.0 1
K562
CHEMBL385
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 2500.0 nM 5.6 Cytotoxicity against human DU145 cells after 96 hrs by trypan blue exclusion ass... 23750455
K562 IC50 = 7500.0 nM 5.12 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

Data from ChEMBL 36 via Core Engine