Compound Detail
CHEMBL4571212
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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)c3ccccc3)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 | CHEMBL4571212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTEFKNQNVXYIRI-GXPAHXHVSA-N |
| Parent Compound | CHEMBL4598242 |
| Active Moiety | CHEMBL4598242 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
779.9
MW (Da)
1.41
ALogP
9
HBA
7
HBD
218.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 9.29 | 9.29 | 0.5 | 1 |
| Trypsin CHEMBL2366 | Ki | 6.3 | 6.3 | 501.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 6.27 | 6.27 | 540.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.68 | 4.68 | 20700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 0.51 | nM | 9.29 | Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixo... | 27280436 |
| Trypsin | Ki | = | 501.0 | nM | 6.3 | Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon p... | 27280436 |
| Plasma kallikrein | Ki | = | 540.0 | nM | 6.27 | Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by... | 27280436 |
| Prothrombin | Ki | = | 20700.0 | nM | 4.68 | 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 | 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