Compound Detail
CHEMBL3666823
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N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OC/C=C\COc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL3666823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWJGZMVWOIPRDB-CLIZBVFSSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
681.8
MW (Da)
3.37
ALogP
7
HBA
5
HBD
172.7
PSA (Ų)
0.11
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 8.03 | 8.03 | 9.4 | 2 |
| Prothrombin CHEMBL204 | Ki | 7.0 | 7.0 | 100.0 | 2 |
| Coagulation factor X CHEMBL244 | Ki | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 2.5 | nM | 8.6 | Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... | - |
| Plasma kallikrein | Ki | = | 9.4 | nM | 8.03 | Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... | - |
| Plasma kallikrein | Ki | = | 9.4 | nM | 8.03 | Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... | - |
| Prothrombin | Ki | = | 100.0 | nM | 7.0 | Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... | - |
| Prothrombin | Ki | = | 100.0 | nM | 7.0 | Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... | - |
| Coagulation factor X | Ki | = | 220.0 | nM | 6.66 | Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... | - |
Data from ChEMBL 36 via Core Engine