Compound Detail
CHEMBL316101
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CCCCCCCc1ccc(NC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL316101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQIIIOLCSXYOBO-CUNXSJBXSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
639.6
MW (Da)
4.44
ALogP
6
HBA
4
HBD
150.9
PSA (Ų)
0.09
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.92
IC50 3 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-8 CHEMBL3776 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Caspase-1 CHEMBL4800 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Caspase-6 CHEMBL3308 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Caspase-3 CHEMBL2334 | Ki | 5.96 | 5.96 | 1110.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| SKW 6.4 CHEMBL614928 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-8 | Ki | = | 12.0 | nM | 7.92 | Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with A... | - |
| Caspase-1 | Ki | = | 24.0 | nM | 7.62 | Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Va... | - |
| Caspase-6 | Ki | = | 59.0 | nM | 7.23 | Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with A... | - |
| Jurkat | IC50 | = | 270.0 | nM | 6.57 | Inhibitory activity evaluated against human jurkat cell line in cellular assay | 15109679 |
| Caspase-3 | Ki | = | 1110.0 | nM | 5.96 | Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with ... | - |
| THP-1 | IC50 | = | 6600.0 | nM | 5.18 | Inhibitory activity evaluated against human THP-1 cell line in cellular assay | 15109679 |
| SKW 6.4 | IC50 | = | 13000.0 | nM | 4.89 | Inhibitory activity was evaluated against human SKW 6.4 cell line in cellular as... | 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