Compound Detail
CHEMBL4455488
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COc1cc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4455488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGHIDEKWEGCINK-GCRSFRQPSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
810.2
MW (Da)
5.29
ALogP
7
HBA
7
HBD
216.0
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Ki 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catenin beta-1 CHEMBL5866 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| Catenin beta-1 CHEMBL5866 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catenin beta-1 | Ki | = | 2600.0 | nM | 5.58 | Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) bindi... | 30856332 |
| Catenin beta-1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) bindi... | 30856332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30856332 | 10.1021/acs.jmedchem.9b00147 | Catenin beta-1 | 2 |
Data from ChEMBL 36 via Core Engine