Compound Detail
CHEMBL3678074
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CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C(\Cl)S(C)(=O)=O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL3678074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPHOHJYEJYKOEY-PANXAFENSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
709.2
MW (Da)
1.84
ALogP
9
HBA
6
HBD
234.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Caspase-7 CHEMBL3468 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Caspase-10 CHEMBL5037 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Caspase-9 CHEMBL2273 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 60.0 | nM | 7.22 | Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10... | - |
| Caspase-7 | IC50 | = | 500.0 | nM | 6.3 | Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10... | - |
| Caspase-10 | IC50 | = | 2000.0 | nM | 5.7 | Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10... | - |
| Caspase-9 | IC50 | = | 2800.0 | nM | 5.55 | Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10... | - |
Data from ChEMBL 36 via Core Engine