Compound Detail
CHEMBL3780208
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Basic Information
| ChEMBL ID | CHEMBL3780208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEELSFYQUGSNNK-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
4.71
ALogP
4
HBA
2
HBD
85.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2095204 | Ki | 6.26 | 6.26 | 550.0 | 1 |
| Serine protease hepsin CHEMBL2079849 | Ki | 6.12 | 6.12 | 760.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.04 | 6.04 | 920.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 5.81 | 5.81 | 1540.0 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | Ki | 5.72 | 5.72 | 1920.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.53 | 4.53 | 29700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | Ki | = | 550.0 | nM | 6.26 | Inhibition of human recombinant trypsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-... | 26985294 |
| Serine protease hepsin | Ki | = | 760.0 | nM | 6.12 | Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-N... | 26985294 |
| Coagulation factor X | Ki | = | 920.0 | nM | 6.04 | Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcy... | 26985294 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 1540.0 | nM | 5.81 | Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GK... | 26985294 |
| Hepatocyte growth factor activator | Ki | = | 1920.0 | nM | 5.72 | Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEd... | 26985294 |
| Prothrombin | Ki | = | 29700.0 | nM | 4.53 | Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)... | 26985294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26985294 | 10.1021/acsmedchemlett.5b00357 | No relevant target | 2 |
| 26985294 | 10.1021/acsmedchemlett.5b00357 | Suppressor of tumorigenicity 14 protein | 1 |
| 26985294 | 10.1021/acsmedchemlett.5b00357 | Serine protease hepsin | 1 |
| 26985294 | 10.1021/acsmedchemlett.5b00357 | Hepatocyte growth factor activator | 1 |
| 26985294 | 10.1021/acsmedchemlett.5b00357 | Trypsin | 1 |
| 26985294 | 10.1021/acsmedchemlett.5b00357 | Prothrombin | 1 |
| 26985294 | 10.1021/acsmedchemlett.5b00357 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine