Compound Detail
CHEMBL198416
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Basic Information
| ChEMBL ID | CHEMBL198416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWDJYEYUDBHRRD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.98
ALogP
9
HBA
2
HBD
106.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 1.2 | nM | 8.92 | Inhibitory constant against thrombin | 16137886 |
| Coagulation factor X | Ki | = | 11.0 | nM | 7.96 | Inhibitory constant against human Coagulation factor Xa | 16137886 |
| Trypsin | Ki | = | 17.0 | nM | 7.77 | Inhibitory constant against trypsin | 16137886 |
| Tissue-type plasminogen activator | Ki | = | 1400.0 | nM | 5.85 | Inhibitory constant against tissue plasminogen activator | 16137886 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16137886 | 10.1016/j.bmcl.2005.07.022 | Prothrombin | 1 |
| 16137886 | 10.1016/j.bmcl.2005.07.022 | NON-PROTEIN TARGET | 1 |
| 16137886 | 10.1016/j.bmcl.2005.07.022 | Coagulation factor X | 1 |
| 16137886 | 10.1016/j.bmcl.2005.07.022 | Trypsin | 1 |
| 16137886 | 10.1016/j.bmcl.2005.07.022 | Tissue-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine