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Compound Detail

CHEMBL1800620

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COc1cccc(-c2cscc2-c2cc(OC)c(OC)c(OC)c2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800620
Phase Preclinical
Structure Type MOL
InChI Key DGFKAXFAMMRIHG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
5.26
ALogP
5
HBA
0
HBD
36.9
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19FO4S
MW 374.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.30

Activity Summary

IC50 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 6.48 6.48 330.0 1
HeLa
CHEMBL399
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 330.0 nM 6.48 Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... 21696175
HeLa IC50 = 430.0 nM 6.37 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 1

Data from ChEMBL 36 via Core Engine