Compound Detail
CHEMBL4548532
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O=C(O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4548532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYKFNVVXTZPSDB-JLHXZSQLSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
854.6
MW (Da)
5.10
ALogP
9
HBA
7
HBD
233.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.36
IC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catenin beta-1 CHEMBL5866 | Ki | 6.36 | 5.625 | 440.0 | 2 |
| Catenin beta-1 CHEMBL5866 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catenin beta-1 | Ki | = | 440.0 | nM | 6.36 | Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) bindi... | 30856332 |
| Catenin beta-1 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) bindi... | 30856332 |
| Catenin beta-1 | Ki | = | 13000.0 | nM | 4.89 | Inhibition of C-terminal fluorescein-labeled human cadherin (819 to 873 residues... | 30856332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30856332 | 10.1021/acs.jmedchem.9b00147 | Catenin beta-1 | 6 |
Data from ChEMBL 36 via Core Engine