Compound Detail
CHEMBL5715934
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CC[C@H](C)[C@H](NC(C)=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@@H](C)O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5715934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRJDTCBFGGHFNF-OTQRSQIRSA-N |
| Parent Compound | CHEMBL478695 |
| Active Moiety | CHEMBL478695 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
-2.09
ALogP
8
HBA
7
HBD
228.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-8 | IC50 | = | 4.0 | nM | 8.4 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-8 | IC50 | = | 5.0 | nM | 8.3 | Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... | - |
| Caspase-9 | IC50 | = | 35.0 | nM | 7.46 | Selectivity interaction (Enzymatic assay) EUB0002177aAD CASP9 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5723035 | Caspase-8 | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5715260 | Caspase-9 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine