Compound Detail
CHEMBL2315237
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N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2315237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAIBNCBSDJSBKP-FYGBZDAYSA-N |
| Parent Compound | CHEMBL2365491 |
| Active Moiety | CHEMBL2365491 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
822.0
MW (Da)
1.62
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 5 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Trypsin CHEMBL2366 | Ki | 7.38 | 7.38 | 41.7 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.23 | 5.23 | 5870.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 0.76 | nM | 9.12 | Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substra... | 23294255 |
| Trypsin | Ki | = | 41.7 | nM | 7.38 | Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to... | 23294255 |
| Plasma kallikrein | Ki | = | 440.0 | nM | 6.36 | Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate aft... | 23294255 |
| Prothrombin | Ki | = | 5870.0 | nM | 5.23 | Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5... | 23294255 |
| Coagulation factor X | Ki | = | 9000.0 | nM | 5.05 | Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after ... | 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