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Compound Detail

CHEMBL3288543

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CC(=O)Nc1cc(=O)n(Cc2ccccc2)c(SCc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3288543
Phase Preclinical
Structure Type MOL
InChI Key WRXWKGBIXLIKJF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
3.54
ALogP
5
HBA
1
HBD
64.0
PSA (Ų)
0.54
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 C20H19N3O2S
MW 365.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.45 4.45 35600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 35600.0 nM 4.45 Inhibition of Wnt signaling in human HT29 cells assessed as inhibition of beta-c... 24950489

Literature References

PubMed DOI Target Context # Activities
24950489 10.1016/j.ejmech.2014.05.071 Danio rerio 3
24950489 10.1016/j.ejmech.2014.05.071 HT-29 2
24950489 10.1016/j.ejmech.2014.05.071 LoVo 1
24950489 10.1016/j.ejmech.2014.05.071 HepG2 1
24950489 10.1016/j.ejmech.2014.05.071 A549 1

Data from ChEMBL 36 via Core Engine