Compound Detail
CHEMBL93960
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CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
Basic Information
| ChEMBL ID | CHEMBL93960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTCDURIAFZLYLG-MBSDFSHPSA-N |
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
597.6
MW (Da)
3.23
ALogP
6
HBA
4
HBD
150.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Ki 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Caspase-8 CHEMBL3776 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Caspase-1 CHEMBL4800 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Caspase-6 CHEMBL3308 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| SKW 6.4 CHEMBL614928 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Caspase-3 CHEMBL2334 | Ki | 6.45 | 6.45 | 353.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.73 | 5.73 | 1850.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.25 | 5.25 | 5680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 2.2 | nM | 8.66 | Inhibitory activity evaluated against human jurkat cell line in cellular assay | 15109679 |
| Caspase-8 | Ki | = | 3.0 | nM | 8.52 | Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with A... | - |
| Caspase-1 | Ki | = | 6.0 | nM | 8.22 | Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Va... | - |
| Caspase-6 | Ki | = | 41.0 | nM | 7.39 | Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with A... | - |
| SKW 6.4 | IC50 | = | 340.0 | nM | 6.47 | Inhibitory activity was evaluated against human SKW 6.4 cell line in cellular as... | 15109679 |
| Caspase-3 | Ki | = | 353.0 | nM | 6.45 | Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with ... | - |
| THP-1 | IC50 | = | 1850.0 | nM | 5.73 | Inhibitory activity evaluated against human THP-1 cell line in cellular assay | 15109679 |
| Rattus norvegicus | IC50 | = | 5680.0 | nM | 5.25 | Inhibitory activity evaluated against rat Con A embryonic cortical neurons in ce... | 15109679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109679 | 10.1016/j.bmcl.2003.12.106 | Caspase-1 | 1 |
| 15109679 | 10.1016/j.bmcl.2003.12.106 | Caspase-3 | 1 |
| 15109679 | 10.1016/j.bmcl.2003.12.106 | Caspase-6 | 1 |
| 15109679 | 10.1016/j.bmcl.2003.12.106 | Caspase-8 | 1 |
| 15109679 | 10.1016/j.bmcl.2003.12.106 | Jurkat | 1 |
| 15109679 | 10.1016/j.bmcl.2003.12.106 | THP-1 | 1 |
| 15109679 | 10.1016/j.bmcl.2003.12.106 | Rattus norvegicus | 1 |
| 15109679 | 10.1016/j.bmcl.2003.12.106 | SKW 6.4 | 1 |
Data from ChEMBL 36 via Core Engine