Compound Detail
CHEMBL3745775
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CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL3745775 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PFSNIQDNVQKULM-ANULTFPQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
-1.01
ALogP
10
HBA
9
HBD
277.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease hepsin CHEMBL2079849 | Ki | 9.08 | 9.08 | 0.8 | 1 |
| Suppressor of tumorigenicity 14 protein homolog CHEMBL3745587 | Ki | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease hepsin | Ki | = | 0.83 | nM | 9.08 | Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubat... | 26711145 |
| Suppressor of tumorigenicity 14 protein homolog | Ki | = | 8.0 | nM | 8.1 | Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preinc... | 26711145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26711145 | 10.1016/j.bmcl.2015.12.023 | Serine protease hepsin | 1 |
| 26711145 | 10.1016/j.bmcl.2015.12.023 | Suppressor of tumorigenicity 14 protein homolog | 1 |
Data from ChEMBL 36 via Core Engine