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

CHEMBL575841

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
COc1ccc(-c2nc(-c3ccccc3Cl)oc2Sc2ncccn2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL575841
Phase Preclinical
Structure Type MOL
InChI Key ZUDGEGCZZMAIKW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.9
MW (Da)
5.63
ALogP
8
HBA
0
HBD
79.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClN3O4S
MW 455.92
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.33 7.33 47.0 1
A-431
CHEMBL614069
 IC50 6.96 6.96 109.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 47.0 nM 7.33 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 19423198
A-431 IC50 = 109.0 nM 6.96 Antiproliferative activity against human A431 cells after 48 hrs by MTT assay 19423198

Literature References

PubMed DOI Target Context # Activities
19423198 10.1016/j.ejmech.2009.04.019 PC-3 1
19423198 10.1016/j.ejmech.2009.04.019 A-431 1

Data from ChEMBL 36 via Core Engine