Compound Detail
CHEMBL5723323
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CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5723323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLSRAFBNEHVRLB-PGKYVIAHSA-N |
| Parent Compound | CHEMBL6070851 |
| Active Moiety | CHEMBL6070851 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
-0.45
ALogP
8
HBA
6
HBD
217.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.8
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-8 | Ki | = | 1.6 | nM | 8.8 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-3 | Ki | = | 42.0 | nM | 7.38 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-9 | Ki | = | 48.0 | nM | 7.32 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-6 | Ki | = | 52.0 | nM | 7.28 | 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-9 | 1 |
| - | 10.6019/CHEMBL5723035 | Caspase-8 | 1 |
| - | 10.6019/CHEMBL5723035 | Caspase-6 | 1 |
| - | 10.6019/CHEMBL5723035 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine