Compound Detail
CHEMBL2315235
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C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N[C@H](C(=O)NCc3ccc(C(=N)N)cc3)Cc3ccc(cc3)NC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2315235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILXNFZFJPGWGAV-YBMCEFHMSA-N |
| Parent Compound | CHEMBL2364975 |
| Active Moiety | CHEMBL2364975 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
822.0
MW (Da)
2.33
ALogP
9
HBA
7
HBD
218.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 8.79 | 8.79 | 1.6 | 1 |
| Trypsin CHEMBL2366 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 6.62 | 6.62 | 242.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 5.32 | 5.32 | 4800.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.07 | 5.07 | 8510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 1.62 | nM | 8.79 | Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substra... | 23294255 |
| Trypsin | Ki | = | 55.0 | nM | 7.26 | Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to... | 23294255 |
| Plasma kallikrein | Ki | = | 242.0 | nM | 6.62 | Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate aft... | 23294255 |
| Coagulation factor X | Ki | = | 3700.0 | nM | 5.43 | Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after ... | 23294255 |
| Vitamin K-dependent protein C | Ki | = | 4800.0 | nM | 5.32 | Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substr... | 23294255 |
| Prothrombin | Ki | = | 8510.0 | nM | 5.07 | Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5... | 23294255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23294255 | 10.1021/jm3012917 | Trypsin | 1 |
| 23294255 | 10.1021/jm3012917 | Vitamin K-dependent protein C | 1 |
| 23294255 | 10.1021/jm3012917 | Coagulation factor X | 1 |
| 23294255 | 10.1021/jm3012917 | Prothrombin | 1 |
| 23294255 | 10.1021/jm3012917 | Plasma kallikrein | 1 |
| 23294255 | 10.1021/jm3012917 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine