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

CHEMBL1800604

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(-c2cscc2-c2ccc(C)c(F)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800604
Phase Preclinical
Structure Type MOL
InChI Key BTIGWCDXNLOTAD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
5.56
ALogP
4
HBA
0
HBD
27.7
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19FO3S
MW 358.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.62

Activity Summary

IC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 6.51 6.51 310.0 1
HeLa
CHEMBL399
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 310.0 nM 6.51 Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... 21696175
HeLa IC50 = 420.0 nM 6.38 Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by... 21696175

Literature References

PubMed DOI Target Context # Activities
21696175 10.1021/jm200555r SH-SY5Y 2
21696175 10.1021/jm200555r HeLa 2

Data from ChEMBL 36 via Core Engine