Compound Detail
CHEMBL4591922
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CCCCS(=O)(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC1=O)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4591922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVYCWIYEJYWSJB-GXPAHXHVSA-N |
| Parent Compound | CHEMBL4598112 |
| Active Moiety | CHEMBL4598112 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
788.0
MW (Da)
1.93
ALogP
9
HBA
7
HBD
218.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Trypsin CHEMBL2366 | Ki | 7.86 | 7.86 | 13.7 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 6.15 | 6.15 | 701.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 5.37 | 5.37 | 4280.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.85 | 4.85 | 14100.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.46 | 4.46 | 34400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 0.45 | nM | 9.35 | Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixo... | 27280436 |
| Trypsin | Ki | = | 13.7 | nM | 7.86 | Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon p... | 27280436 |
| Plasma kallikrein | Ki | = | 701.0 | nM | 6.15 | Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by... | 27280436 |
| Vitamin K-dependent protein C | Ki | = | 4280.0 | nM | 5.37 | Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate ... | 27280436 |
| Prothrombin | Ki | = | 14100.0 | nM | 4.85 | Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon pl... | 27280436 |
| Coagulation factor X | Ki | = | 34400.0 | nM | 4.46 | Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot a... | 27280436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Plasminogen | 1 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Plasma kallikrein | 1 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Prothrombin | 1 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Coagulation factor X | 1 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Vitamin K-dependent protein C | 1 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine