Compound Detail
CHEMBL5723373
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CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5723373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAIYHRXEVLCTGC-XVQUUFRESA-N |
| Parent Compound | CHEMBL417149 |
| Active Moiety | CHEMBL417149 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
-2.39
ALogP
8
HBA
7
HBD
245.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Caspase-8 CHEMBL3776 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Caspase-7 CHEMBL3468 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Caspase-10 CHEMBL5037 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Caspase-1 CHEMBL4801 | Ki | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | Ki | = | 0.23 | nM | 9.64 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-8 | Ki | = | 0.92 | nM | 9.04 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-7 | Ki | = | 1.6 | nM | 8.8 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-10 | Ki | = | 12.0 | nM | 7.92 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-1 | Ki | = | 18.0 | nM | 7.75 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5723035 | Caspase-1 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5723035 | Caspase-8 | 1 |
| - | 10.6019/CHEMBL5723035 | Caspase-7 | 1 |
| - | 10.6019/CHEMBL5723035 | Caspase-3 | 1 |
| - | 10.6019/CHEMBL5723035 | Caspase-10 | 1 |
Data from ChEMBL 36 via Core Engine