Compound Detail
CHEMBL4577240
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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)CCc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4577240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQDLMPVZWKXFOG-NYZPMSFKSA-N |
| Parent Compound | CHEMBL4597141 |
| Active Moiety | CHEMBL4597141 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
771.9
MW (Da)
2.18
ALogP
8
HBA
7
HBD
201.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 7.21 | 7.21 | 61.1 | 1 |
| Trypsin CHEMBL2366 | Ki | 5.84 | 5.84 | 1429.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 5.08 | 5.08 | 8246.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 5.06 | 5.06 | 8795.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.68 | 4.68 | 20640.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.38 | 4.38 | 42018.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 61.1 | nM | 7.21 | Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixo... | 27280436 |
| Trypsin | Ki | = | 1429.0 | nM | 5.84 | Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon p... | 27280436 |
| Plasma kallikrein | Ki | = | 8246.0 | nM | 5.08 | Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by... | 27280436 |
| Prothrombin | Ki | = | 8795.0 | nM | 5.06 | Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon pl... | 27280436 |
| Coagulation factor X | Ki | = | 20640.0 | nM | 4.68 | Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot a... | 27280436 |
| Vitamin K-dependent protein C | Ki | = | 42018.0 | nM | 4.38 | 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