Compound Detail
CHEMBL4560508
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NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)c4ccccc4)C(=O)N2)CC3)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 | CHEMBL4560508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVEXWDUPQQGDSO-BYQQZPSGSA-N |
| Parent Compound | CHEMBL4597142 |
| Active Moiety | CHEMBL4597142 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
795.0
MW (Da)
2.37
ALogP
9
HBA
6
HBD
195.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.27
IC50 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 9.27 | 9.26 | 0.5 | 2 |
| Plasma CHEMBL613424 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Trypsin CHEMBL2366 | Ki | 5.81 | 5.81 | 1541.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.43 | 4.43 | 36860.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.31 | 4.31 | 48690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 0.54 | nM | 9.27 | Binding affinity to human plasmin assessed as slow binding constant in presence ... | 27280436 |
| Plasminogen | Ki | = | 0.56 | nM | 9.25 | Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixo... | 27280436 |
| Plasma | IC50 | = | 81.0 | nM | 7.09 | Antifibrinolytic activity in human plasma assessed as inhibition of tPA-induced ... | 27280436 |
| Trypsin | Ki | = | 1541.0 | nM | 5.81 | Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon p... | 27280436 |
| Prothrombin | Ki | = | 36860.0 | nM | 4.43 | Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon pl... | 27280436 |
| Plasma kallikrein | Ki | = | 48690.0 | nM | 4.31 | Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by... | 27280436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Plasminogen | 4 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Plasma | 3 |
| 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