Compound Detail
CHEMBL2315239
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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)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2315239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMLLWXCYJMFXSU-LTJSBYPUSA-N |
| Parent Compound | CHEMBL2364776 |
| Active Moiety | CHEMBL2364776 |
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
794.0
MW (Da)
1.55
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 7 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Trypsin CHEMBL2366 | Ki | 7.2 | 7.2 | 62.6 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 5.33 | 5.33 | 4700.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.05 | 5.05 | 8900.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.86 | 4.86 | 13870.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.61 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 0.68 | nM | 9.17 | Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substra... | 23294255 |
| Serine protease 1 | Ki | = | 44.0 | nM | 7.36 | Inhibition of human trypsin | 23294255 |
| Trypsin | Ki | = | 62.6 | nM | 7.2 | Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to... | 23294255 |
| Plasma kallikrein | Ki | = | 320.0 | nM | 6.5 | Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate aft... | 23294255 |
| Coagulation factor XI | Ki | = | 4700.0 | nM | 5.33 | Inhibition of human FXIa | 23294255 |
| Urokinase-type plasminogen activator | Ki | = | 8900.0 | nM | 5.05 | Inhibition of human uPA | 23294255 |
| Prothrombin | Ki | = | 13870.0 | nM | 4.86 | Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5... | 23294255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23294255 | 10.1021/jm3012917 | Plasma | 5 |
| 23294255 | 10.1021/jm3012917 | Voltage-gated L-type calcium channel | 3 |
| 23294255 | 10.1021/jm3012917 | No relevant target | 1 |
| 23294255 | 10.1021/jm3012917 | Plasminogen | 1 |
| 23294255 | 10.1021/jm3012917 | Complement C1s subcomponent | 1 |
| 23294255 | 10.1021/jm3012917 | Complement C1r subcomponent | 1 |
| 23294255 | 10.1021/jm3012917 | Coagulation factor XI | 1 |
| 23294255 | 10.1021/jm3012917 | Coagulation factor XII | 1 |
| 23294255 | 10.1021/jm3012917 | Coagulation factor VIII | 1 |
| 23294255 | 10.1021/jm3012917 | Coagulation factor IX | 1 |
| 23294255 | 10.1021/jm3012917 | Tissue-type plasminogen activator | 1 |
| 23294255 | 10.1021/jm3012917 | Urokinase-type plasminogen activator | 1 |
| 23294255 | 10.1021/jm3012917 | Serine protease 1 | 1 |
| 23294255 | 10.1021/jm3012917 | Cytochrome P450 2C19 | 1 |
| 23294255 | 10.1021/jm3012917 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23294255 | 10.1021/jm3012917 | Unchecked | 1 |
| 23294255 | 10.1021/jm3012917 | Liver microsomes | 1 |
| 23294255 | 10.1021/jm3012917 | Cytochrome P450 3A4 | 1 |
| 23294255 | 10.1021/jm3012917 | Cytochrome P450 2D6 | 1 |
| 23294255 | 10.1021/jm3012917 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine