Compound Detail
CHEMBL239127
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL239127 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | QQBRBPSSMDPLLA-ROPOSLPCSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1513.8
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2095204 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 9.04 | 8.02 | 0.9 | 2 |
| Trypsin-3 CHEMBL4551 | Ki | 8.97 | 8.97 | 1.1 | 1 |
| Prothrombin CHEMBL4471 | Ki | 5.3 | 5.3 | 5000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | Ki | = | 0.1 | nM | 10.0 | Compound was tested for inhibition of Sunflower beta-trypsin | 11549459 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 0.92 | nM | 9.04 | Compound was tested for inhibition of Matriptase from human breast cancer cells | 11549459 |
| Trypsin-3 | Ki | = | 1.06 | nM | 8.97 | Compound was tested for inhibition of bovine beta trypsin | 11549459 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 100.0 | nM | 7.0 | Inhibition of human matriptase | 17985858 |
| Prothrombin | Ki | = | 5050.0 | nM | 5.3 | Compound was tested for inhibition of bovine Thrombin | 11549459 |
| Prothrombin | Ki | = | 5000.0 | nM | 5.3 | Inhibition of bovine thrombin | 17985858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11549459 | 10.1016/s0960-894x(01)00493-0 | Trypsin | 1 |
| 11549459 | 10.1016/s0960-894x(01)00493-0 | Suppressor of tumorigenicity 14 protein | 1 |
| 11549459 | 10.1016/s0960-894x(01)00493-0 | Trypsin-3 | 1 |
| 11549459 | 10.1016/s0960-894x(01)00493-0 | Prothrombin | 1 |
| 11549459 | 10.1016/s0960-894x(01)00493-0 | Urokinase plasminogen activator surface receptor | 1 |
| 17985858 | 10.1021/jm0704898 | Suppressor of tumorigenicity 14 protein | 1 |
| 17985858 | 10.1021/jm0704898 | Prothrombin | 1 |
| 17985858 | 10.1021/jm0704898 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine