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

CHEMBL195590

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
CCSC1=C(/C=C/C(=O)O)CCc2c1cc(C)n2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195590
Phase Preclinical
Structure Type MOL
InChI Key ZIEOVYFDSOFLQH-ZRDIBKRKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
4.90
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO2S
MW 353.49
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.66

Activity Summary

IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.8 4.8 16000.0 1
LoVo
CHEMBL614721
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 16000.0 nM 4.8 Cytotoxicity against HL-60 (human fibrosarcoma) cell line; Range 0.4-16 uM 15837311
LoVo IC50 = 16000.0 nM 4.8 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line; Range 0.4... 15837311

Literature References

PubMed DOI Target Context # Activities
15837311 10.1016/j.bmcl.2005.03.016 HL-60 1
15837311 10.1016/j.bmcl.2005.03.016 LoVo 1

Data from ChEMBL 36 via Core Engine