Compound Detail
CHEMBL4458773
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N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)OCc3ccccc3)C(=O)N2)cc1.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 | CHEMBL4458773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVGWFOCDEJJLPJ-VMYQRNJMSA-N |
| Parent Compound | CHEMBL4597513 |
| Active Moiety | CHEMBL4597513 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
773.9
MW (Da)
2.36
ALogP
9
HBA
7
HBD
211.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 5.33 | 5.33 | 4640.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.33 | 4.33 | 46900.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.03 | 4.03 | 93400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 5.2 | nM | 8.28 | Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixo... | 27280436 |
| Plasma kallikrein | Ki | = | 4640.0 | nM | 5.33 | Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by... | 27280436 |
| Prothrombin | Ki | = | 46900.0 | nM | 4.33 | Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon pl... | 27280436 |
| Vitamin K-dependent protein C | Ki | = | 93400.0 | nM | 4.03 | Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate ... | 27280436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Plasma kallikrein | 1 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Plasminogen | 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