Compound Detail
CHEMBL1160598
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CC(C)[C@H](NC(=O)C(=O)Nc1ccncc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1160598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVVVDCKYRFNEKA-JPJJPTBZSA-N |
| Parent Compound | CHEMBL1199895 |
| Active Moiety | CHEMBL1199895 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
542.4
MW (Da)
1.32
ALogP
7
HBA
4
HBD
163.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 5.25 | 5.25 | 5670.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.8 | 4.8 | 15800.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| SKW 6.4 CHEMBL614928 | IC50 | 4.52 | 4.52 | 30100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 5670.0 | nM | 5.25 | Inhibitory activity evaluated against human THP-1 cell line in cellular assay | 15109679 |
| Jurkat | IC50 | = | 15800.0 | nM | 4.8 | Inhibitory activity evaluated against human jurkat cell line in cellular assay | 15109679 |
| Rattus norvegicus | IC50 | = | 30000.0 | nM | 4.52 | Inhibitory activity evaluated against rat Con A embryonic cortical neurons in ce... | 15109679 |
| SKW 6.4 | IC50 | = | 30100.0 | nM | 4.52 | 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