Compound Detail
CHEMBL4094403
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CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
Basic Information
| ChEMBL ID | CHEMBL4094403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWSILYZBKZBZOH-SOPRAFLKSA-N |
7
Targets
11
Activities
2
Assay Types
7
PK Parameters
20
Publications
0
Known Names
Molecular Properties
1685.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 9.44
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.57 | 7.0467 | 2.7 | 3 |
| Plasma kallikrein CHEMBL2000 | IC50 | 8.22 | 7.57 | 6.0 | 2 |
| Plasma kallikrein CHEMBL4105792 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Plasma kallikrein CHEMBL1250359 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Kallikrein 1 CHEMBL4064 | Ki | 6.29 | 6.29 | 510.0 | 1 |
| Kallikrein-2 CHEMBL2442 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 4.3 | 4.3 | 50000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.2 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 24.0 | hr | Homo sapiens |
| T1/2 | 24.0 | hr | Rattus norvegicus |
| T1/2 | 24.0 | hr | Mus musculus |
| T1/2 | 24.0 | hr | Homo sapiens |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| T1/2 | 39.0 | hr | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine