Compound Detail
CHEMBL4059991
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CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSC3)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4059991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHOYFNPMBCNOTR-QFZQKJJLSA-N |
7
Targets
11
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
2559.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 8.52
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.51 | 6.8833 | 3.1 | 3 |
| Plasma kallikrein CHEMBL4105792 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Plasma kallikrein CHEMBL2000 | IC50 | 7.57 | 6.835 | 27.0 | 2 |
| Plasma kallikrein CHEMBL1250359 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Kallikrein 1 CHEMBL4064 | Ki | 6.39 | 6.39 | 410.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 4.4 | 4.4 | 40000.0 | 1 |
| Kallikrein-5 CHEMBL4447 | Ki | 4.3 | 4.3 | 50000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.2 | 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 | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine