Compound Detail
CHEMBL2207559
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Basic Information
| ChEMBL ID | CHEMBL2207559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYRVEVZSXHRXIX-KRWDZBQOSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
407.6
MW (Da)
1.72
ALogP
5
HBA
2
HBD
97.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.55
Kd 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.55 | 8.16 | 2.8 | 4 |
| Cathepsin S CHEMBL2954 | Kd | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 2.8 | nM | 8.55 | Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells a... | 23084902 |
| Cathepsin S | IC50 | = | 2.8 | nM | 8.55 | Antigen challenge cell assay ( Based on the use of B cells to “present” exogeno... | - |
| Cathepsin S | IC50 | = | 17.0 | nM | 7.77 | Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for ... | 23084902 |
| Cathepsin S | IC50 | = | 17.0 | nM | 7.77 | Luminescent based enzymatic assay (CTSS) | - |
| Cathepsin S | Kd | = | 31.0 | nM | 7.51 | Scintillation proximity assay (CTSS) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5723586 | Unchecked | 14 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 9 |
| - | 10.6019/CHEMBL5303304 | U2OS | 5 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 3 |
| - | 10.6019/CHEMBL5723586 | Cathepsin S | 3 |
| - | 10.6019/CHEMBL5723586 | Chymotrypsin-C | 2 |
| - | 10.6019/CHEMBL5723586 | Caspase-6 | 2 |
| - | 10.6019/CHEMBL5723586 | Caspase-5 | 2 |
| - | 10.6019/CHEMBL5723586 | Caspase-4 | 2 |
| - | 10.6019/CHEMBL5723586 | Caspase-3 | 2 |
| - | 10.6019/CHEMBL5723586 | Caspase-2 | 2 |
| - | 10.6019/CHEMBL5723586 | Caspase-1 | 2 |
| - | 10.6019/CHEMBL5723586 | Caspase-7 | 2 |
| - | 10.6019/CHEMBL5723586 | Chymase | 2 |
| - | 10.6019/CHEMBL5723586 | Kallikrein-1 | 2 |
| 23084902 | 10.1016/j.bmcl.2012.09.054 | Cathepsin S | 2 |
| - | 10.6019/CHEMBL5723586 | Caspase-8 | 2 |
| - | 10.6019/CHEMBL5723586 | Caspase-9 | 2 |
| - | 10.6019/CHEMBL5723586 | Neutrophil elastase | 2 |
| - | 10.6019/CHEMBL5723586 | Kallikrein-12 | 2 |
Data from ChEMBL 36 via Core Engine