Compound Detail
CHEMBL5715925
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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](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL5715925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXGJLIBJKIIQSF-FPXQBCRKSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
-0.81
ALogP
7
HBA
6
HBD
208.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-9 CHEMBL2273 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Caspase-8 CHEMBL3776 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Caspase-7 CHEMBL3468 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Caspase-3 CHEMBL2334 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Caspase-6 CHEMBL3308 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Caspase-4 CHEMBL2226 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| Caspase-5 CHEMBL3131 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Caspase-10 CHEMBL5037 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Caspase-2 CHEMBL4884 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-9 | IC50 | = | 2.1 | nM | 8.68 | Selectivity interaction (Eurofins (enzymatic assay)) EUB0002201a CASP9 | - |
| Caspase-8 | IC50 | = | 3.3 | nM | 8.48 | Selectivity interaction (Eurofins (enzymatic assay)) EUB0002201a CASP8 | - |
| Caspase-7 | IC50 | = | 24.0 | nM | 7.62 | Selectivity interaction (Eurofins (enzymatic assay)) EUB0002201a CASP7 | - |
| Caspase-3 | IC50 | = | 57.0 | nM | 7.24 | Selectivity interaction (Eurofins (enzymatic assay)) EUB0002201a CASP3 | - |
| Caspase-6 | IC50 | = | 57.0 | nM | 7.24 | Selectivity interaction (Eurofins (enzymatic assay)) EUB0002201a CASP6 | - |
| Caspase-4 | IC50 | = | 84.0 | nM | 7.08 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-10 | IC50 | = | 140.0 | nM | 6.85 | Selectivity interaction (Eurofins (enzymatic assay)) EUB0002201a CASP10 | - |
| Caspase-5 | IC50 | = | 140.0 | nM | 6.85 | Selectivity interaction (Eurofins (enzymatic assay)) EUB0002201a CASP5 | - |
| Caspase-2 | IC50 | = | 1700.0 | nM | 5.77 | Selectivity interaction (Eurofins (enzymatic assay)) EUB0002201a CASP2 | - |
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 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5715260 | Caspase-10 | 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/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5723035 | Caspase-4 | 1 |
| - | 10.6019/CHEMBL5715260 | Caspase-9 | 1 |
| - | 10.6019/CHEMBL5715260 | Caspase-8 | 1 |
| - | 10.6019/CHEMBL5715260 | Caspase-7 | 1 |
| - | 10.6019/CHEMBL5715260 | Caspase-6 | 1 |
| - | 10.6019/CHEMBL5715260 | Caspase-5 | 1 |
| - | 10.6019/CHEMBL5715260 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine