Compound Detail
CHEMBL5422085
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CC(C)(Oc1cccc(C2CCCN(S(=O)(=O)c3cccc(-c4ccc5ccsc5c4)c3)C2)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5422085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKXUTHDVMPXIAN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
535.7
MW (Da)
6.38
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | IC50 | 5.49 | 5.47 | 3270.0 | 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 | = | 3270.0 | nM | 5.49 | Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to ... | 36630177 |
| beta-catenin-B-cell lymphoma 9 protein complex | IC50 | = | 3580.0 | nM | 5.45 | 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