Compound Detail
CHEMBL371926
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C[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
Basic Information
| ChEMBL ID | CHEMBL371926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKHVWLIRHANJNR-AOMKIAJQSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
614.4
MW (Da)
3.49
ALogP
7
HBA
4
HBD
168.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-6 CHEMBL3308 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Caspase-3 CHEMBL2334 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Caspase-8 CHEMBL3776 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Caspase-1 CHEMBL4800 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.36 | 5.36 | 4360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-6 | Ki | = | 9.0 | nM | 8.05 | Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with A... | - |
| Caspase-3 | Ki | = | 15.0 | nM | 7.82 | Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with ... | - |
| Caspase-8 | Ki | = | 17.0 | nM | 7.77 | Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with A... | - |
| Caspase-1 | Ki | = | 38.0 | nM | 7.42 | Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Va... | - |
| Jurkat | IC50 | = | 390.0 | nM | 6.41 | Inhibitory concentration against JFas cells | 16250635 |
| THP-1 | IC50 | = | 4360.0 | nM | 5.36 | Inhibitory concentration against THP-1 cells | 16250635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250635 | 10.1021/jm050307e | Caspase-1 | 1 |
| 16250635 | 10.1021/jm050307e | Caspase-3 | 1 |
| 16250635 | 10.1021/jm050307e | Caspase-6 | 1 |
| 16250635 | 10.1021/jm050307e | Caspase-8 | 1 |
| 16250635 | 10.1021/jm050307e | Jurkat | 1 |
| 16250635 | 10.1021/jm050307e | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine