Compound Detail
CHEMBL4070056
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CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)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)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4070056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUGMKURPXUMGSV-PHOGTTDVSA-N |
13
Targets
15
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
2481.9
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 15 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 9.6 | 9.6 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.07 | 7.4367 | 0.9 | 3 |
| Plasma kallikrein CHEMBL4105792 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Plasma kallikrein CHEMBL1250359 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Kallikrein 1 CHEMBL4064 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| Kallikrein-5 CHEMBL4447 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Kallikrein-13 CHEMBL4863 | Ki | 6.09 | 6.09 | 820.0 | 1 |
| Kallikrein-14 CHEMBL2641 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Kallikrein-2 CHEMBL2442 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 4.3 | 4.3 | 50000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 22.0 | hr | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine