Compound Detail
CHEMBL2016871
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N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCC=CCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL2016871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWJGZMVWOIPRDB-SZAHLOSFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
681.8
MW (Da)
3.37
ALogP
7
HBA
5
HBD
172.7
PSA (Ų)
0.11
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.86 | 6.86 | 137.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 2.5 | nM | 8.6 | Inhibition of plasmin by dixon plot method | 22276953 |
| Plasma kallikrein | Ki | = | 9.4 | nM | 8.03 | Inhibition of plasma kallikrein by dixon plot method | 22276953 |
| Vitamin K-dependent protein C | Ki | = | 90.0 | nM | 7.05 | Inhibition of activated protein C by dixon plot method | 22276953 |
| Prothrombin | Ki | = | 137.0 | nM | 6.86 | Inhibition of thrombin by dixon plot method | 22276953 |
| Coagulation factor X | Ki | = | 220.0 | nM | 6.66 | Inhibition of factor 10a by dixon plot method | 22276953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22276953 | 10.1021/jm2011996 | Plasminogen | 1 |
| 22276953 | 10.1021/jm2011996 | Plasma kallikrein | 1 |
| 22276953 | 10.1021/jm2011996 | Prothrombin | 1 |
| 22276953 | 10.1021/jm2011996 | Coagulation factor X | 1 |
| 22276953 | 10.1021/jm2011996 | Vitamin K-dependent protein C | 1 |
Data from ChEMBL 36 via Core Engine