Compound Detail
CHEMBL4454130
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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](NS(=O)(=O)NC3CCCCC3)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 | CHEMBL4454130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMNGCOQBSMCHCQ-GXPAHXHVSA-N |
| Parent Compound | CHEMBL4595614 |
| Active Moiety | CHEMBL4595614 |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
801.0
MW (Da)
1.19
ALogP
9
HBA
8
HBD
230.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.49
IC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 9.49 | 9.435 | 0.3 | 2 |
| Plasma CHEMBL613424 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Trypsin CHEMBL2366 | Ki | 6.87 | 6.87 | 136.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 6.5 | 6.5 | 319.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.1 | 5.1 | 7900.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.8 | 4.8 | 15800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 0.32 | nM | 9.49 | Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixo... | 27280436 |
| Plasminogen | Ki | = | 0.42 | nM | 9.38 | Binding affinity to human plasmin assessed as slow binding constant in presence ... | 27280436 |
| Plasma | IC50 | = | 53.0 | nM | 7.28 | Antifibrinolytic activity in human plasma assessed as inhibition of tPA-induced ... | 27280436 |
| Trypsin | Ki | = | 136.0 | nM | 6.87 | Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon p... | 27280436 |
| Plasma kallikrein | Ki | = | 319.0 | nM | 6.5 | Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by... | 27280436 |
| Coagulation factor X | Ki | = | 7900.0 | nM | 5.1 | Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot a... | 27280436 |
| Prothrombin | Ki | = | 15800.0 | nM | 4.8 | Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon pl... | 27280436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Plasminogen | 4 |
| 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 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine