Compound Detail
CHEMBL3735217
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CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3735217 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LECDADCSAFKFQE-LEXUIDAJSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
1278.6
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Plasma kallikrein CHEMBL1250359 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 6.42 | 6.42 | 384.0 | 1 |
| Plasminogen CHEMBL1075299 | Ki | 5.47 | 5.47 | 3420.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 4.92 | 4.92 | 12100.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.9 | 4.9 | 12500.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 4.85 | 4.85 | 14100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma kallikrein | Ki | = | 22.0 | nM | 7.66 | Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroa... | 26536069 |
| Plasma kallikrein | Ki | = | 43.0 | nM | 7.37 | Inhibition of mouse plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroa... | 26536069 |
| Kallikrein-1 | Ki | = | 384.0 | nM | 6.42 | Inhibition of human KLK1 after 15 mins using Val-Leu-Lys-p-nitroanilide as subst... | 26536069 |
| Plasminogen | Ki | = | 3420.0 | nM | 5.47 | Inhibition of mouse plasmin after 15 mins using H-D-Ile-Pro-Arg-p-nitroanilide a... | 26536069 |
| Coagulation factor XI | Ki | = | 12100.0 | nM | 4.92 | Inhibition of human coagulation factor 11a after 15 mins | 26536069 |
| Plasminogen | Ki | = | 12500.0 | nM | 4.9 | Inhibition of human plasmin after 15 mins using H-D-Ile-Pro-Arg-p-nitroanilide a... | 26536069 |
| Serine protease 1 | Ki | = | 14100.0 | nM | 4.85 | Inhibition of bovine beta-trypsin after 15 mins using Bz-Ile-Glu(g-OR)-Gly-Arg-p... | 26536069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26536069 | 10.1021/acs.jmedchem.5b01128 | Plasma kallikrein | 2 |
| 26536069 | 10.1021/acs.jmedchem.5b01128 | Urokinase-type plasminogen activator | 2 |
| 26536069 | 10.1021/acs.jmedchem.5b01128 | Plasminogen | 2 |
| 26536069 | 10.1021/acs.jmedchem.5b01128 | Prothrombin | 2 |
| 26536069 | 10.1021/acs.jmedchem.5b01128 | Tissue-type plasminogen activator | 2 |
| 26536069 | 10.1021/acs.jmedchem.5b01128 | Serine protease 1 | 1 |
| 26536069 | 10.1021/acs.jmedchem.5b01128 | Coagulation factor XI | 1 |
| 26536069 | 10.1021/acs.jmedchem.5b01128 | Kallikrein-1 | 1 |
| 26536069 | 10.1021/acs.jmedchem.5b01128 | Vitamin K-dependent protein C | 1 |
| 26536069 | 10.1021/acs.jmedchem.5b01128 | Suppressor of tumorigenicity 14 protein | 1 |
Data from ChEMBL 36 via Core Engine