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Compound Detail

CHEMBL2323030

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COc1cccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c1OC

Basic Information

ChEMBL ID CHEMBL2323030
Phase Preclinical
Structure Type MOL
InChI Key WBJNKIGKWHXRGD-DHZHZOJOSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.38
ALogP
6
HBA
1
HBD
76.1
PSA (Ų)
0.62
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 C15H15NO5S2
MW 353.42
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.38

Activity Summary

Ki 3 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TCF4/beta-catenin
CHEMBL3038511
Ki 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TCF4/beta-catenin Ki = 29000.0 nM 4.54 Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay 24900664

Literature References

PubMed DOI Target Context # Activities
24900664 10.1021/ml300367f Unchecked 2
24900664 10.1021/ml300367f Adenomatous polyposis coli protein/Transcription factor 7-like 2 1
24900664 10.1021/ml300367f Cadherin-1/Transcription factor 7-like 2 1
24900664 10.1021/ml300367f TCF4/beta-catenin 1
35581674 10.1021/acs.jmedchem.2c00228 Catenin beta-1 1

Data from ChEMBL 36 via Core Engine