Compound Detail
CHEMBL2016865
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N=C(N)NCc1cccc(C[C@H](NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)C(=O)NCc2ccc(C(=N)N)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL2016865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJCCPKALMCCVEK-SAIUNTKASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
740.9
MW (Da)
2.51
ALogP
7
HBA
9
HBD
253.4
PSA (Ų)
0.05
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 10.12 | 10.12 | 0.1 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Plasminogen CHEMBL1801 | Ki | 9.09 | 9.09 | 0.8 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.18 | 6.18 | 667.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma kallikrein | Ki | = | 0.075 | nM | 10.12 | Inhibition of plasma kallikrein by dixon plot method | 22276953 |
| Vitamin K-dependent protein C | Ki | = | 0.61 | nM | 9.21 | Inhibition of activated protein C by dixon plot method | 22276953 |
| Plasminogen | Ki | = | 0.81 | nM | 9.09 | Inhibition of plasmin by dixon plot method | 22276953 |
| Coagulation factor X | Ki | = | 42.0 | nM | 7.38 | Inhibition of factor 10a by dixon plot method | 22276953 |
| Prothrombin | Ki | = | 667.0 | nM | 6.18 | Inhibition of thrombin 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