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Compound Detail

CHEMBL5433123

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CC(C)c1ccc(COC(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5433123
Phase Preclinical
Structure Type MOL
InChI Key CSLFIHDRJSTULR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
5.57
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.61
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33NO5
MW 439.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 IC50 5.27 5.055 5390.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 5390.0 nM 5.27 Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to ... 36630177
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 14560.0 nM 4.84 Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent hum... 36630177

Literature References

PubMed DOI Target Context # Activities
36630177 10.1021/acs.jmedchem.2c01568 beta-catenin-B-cell lymphoma 9 protein complex 2

Data from ChEMBL 36 via Core Engine