Compound Detail
CHEMBL2315245
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N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4cccc(c4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2315245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPEBQDSZJKJSGR-FYGBZDAYSA-N |
| Parent Compound | CHEMBL2365388 |
| Active Moiety | CHEMBL2365388 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
822.0
MW (Da)
2.33
ALogP
9
HBA
7
HBD
218.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2366 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Plasminogen CHEMBL1801 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.42 | 6.42 | 376.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.9 | 5.9 | 1260.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | Ki | = | 0.6 | nM | 9.22 | Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to... | 23294255 |
| Plasminogen | Ki | = | 4.0 | nM | 8.4 | Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substra... | 23294255 |
| Plasma kallikrein | Ki | = | 240.0 | nM | 6.62 | Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate aft... | 23294255 |
| Prothrombin | Ki | = | 376.0 | nM | 6.42 | Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5... | 23294255 |
| Coagulation factor X | Ki | = | 1260.0 | nM | 5.9 | Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after ... | 23294255 |
| Vitamin K-dependent protein C | Ki | = | 3800.0 | nM | 5.42 | Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substr... | 23294255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23294255 | 10.1021/jm3012917 | Trypsin | 1 |
| 23294255 | 10.1021/jm3012917 | Vitamin K-dependent protein C | 1 |
| 23294255 | 10.1021/jm3012917 | Coagulation factor X | 1 |
| 23294255 | 10.1021/jm3012917 | Prothrombin | 1 |
| 23294255 | 10.1021/jm3012917 | Plasma kallikrein | 1 |
| 23294255 | 10.1021/jm3012917 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine