Compound Detail
CHEMBL5189409
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O=C(O)CC[C@H](NC(=O)[C@H](Cc1nnn[nH]1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL5189409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFKMAMBPWANCBQ-QMOZSOIISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
820.2
MW (Da)
4.44
ALogP
9
HBA
7
HBD
233.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catenin beta-1/Transcription factor 7 CHEMBL3885542 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Catenin beta-1/Cadherin-1 CHEMBL4888449 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catenin beta-1/Transcription factor 7 | Ki | = | 440.0 | nM | 6.36 | Binding affinity to beta-catenin/Tcf (unknown origin) assessed as inhibition con... | 35604326 |
| Catenin beta-1/Cadherin-1 | Ki | = | 13000.0 | nM | 4.89 | Binding affinity to beta-catenin/E-cadherin (unknown origin) assessed as inhibit... | 35604326 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35604326 | 10.1021/acs.jmedchem.2c00123 | Unchecked | 3 |
| 35604326 | 10.1021/acs.jmedchem.2c00123 | Catenin beta-1/Transcription factor 7 | 1 |
| 35604326 | 10.1021/acs.jmedchem.2c00123 | Catenin beta-1/Cadherin-1 | 1 |
Data from ChEMBL 36 via Core Engine