Compound Detail
CHEMBL5715921
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CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5715921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQTZMPRKMMMAQG-YPFLJBJZSA-N |
| Parent Compound | CHEMBL6070889 |
| Active Moiety | CHEMBL6070889 |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
-1.50
ALogP
8
HBA
7
HBD
236.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-8 CHEMBL3776 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Caspase-1 CHEMBL4801 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Caspase-5 CHEMBL3131 | IC50 | 7.67 | 7.67 | 21.3 | 1 |
| Caspase-10 CHEMBL5037 | IC50 | 7.39 | 6.8767 | 40.4 | 3 |
| Caspase-9 CHEMBL2273 | IC50 | 7.31 | 7.31 | 49.2 | 1 |
| Caspase-4 CHEMBL2226 | IC50 | 7.09 | 7.09 | 81.7 | 1 |
| Caspase-14 CHEMBL5991 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-8 | IC50 | = | 3.82 | nM | 8.42 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-1 | IC50 | = | 15.0 | nM | 7.82 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-5 | IC50 | = | 21.3 | nM | 7.67 | Selectivity interaction (Enzymatic assay) EUB0002198aAD CASP5 | - |
| Caspase-10 | IC50 | = | 40.4 | nM | 7.39 | Selectivity interaction (Enzymatic assay) EUB0002198aAD CASP10 | - |
| Caspase-9 | IC50 | = | 49.2 | nM | 7.31 | Selectivity interaction (Enzymatic assay) EUB0002198aAD CASP9 | - |
| Caspase-4 | IC50 | = | 81.7 | nM | 7.09 | Selectivity interaction (Enzymatic assay) EUB0002198aAD CASP4 | - |
| Caspase-14 | IC50 | = | 134.0 | nM | 6.87 | Selectivity interaction (Enzymatic assay) EUB0002198aAD CASP14 | - |
| Caspase-10 | IC50 | = | 240.0 | nM | 6.62 | Selectivity interaction (Enzymatic assay) EUB0002198aAD CASP10 | - |
| Caspase-10 | IC50 | = | 240.0 | nM | 6.62 | Selectivity interaction (Enzymatic assay) EUB0002198aAD CASP10 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5715260 | Caspase-10 | 3 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 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/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5723035 | Caspase-8 | 1 |
| - | 10.6019/CHEMBL5723035 | Caspase-1 | 1 |
| - | 10.6019/CHEMBL5715260 | Caspase-9 | 1 |
| - | 10.6019/CHEMBL5715260 | Caspase-5 | 1 |
| - | 10.6019/CHEMBL5715260 | Caspase-4 | 1 |
| - | 10.6019/CHEMBL5715260 | Caspase-14 | 1 |
Data from ChEMBL 36 via Core Engine