Compound Detail
CHEMBL3666825
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O=C1CN2CCN(CC2)CC(=O)Nc2ccc(cc2)C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
Basic Information
| ChEMBL ID | CHEMBL3666825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQTMFZBGEJWSRJ-WDYNHAJCSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
662.8
MW (Da)
1.04
ALogP
8
HBA
5
HBD
177.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 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 |
| Plasma kallikrein CHEMBL2000 | Ki | 6.5 | 6.5 | 320.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 5.08 | 5.08 | 8400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 0.68 | nM | 9.17 | Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... | - |
| Plasma kallikrein | Ki | = | 320.0 | nM | 6.5 | Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... | - |
| Plasma kallikrein | Ki | = | 320.0 | nM | 6.5 | Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... | - |
| Prothrombin | Ki | = | 8400.0 | nM | 5.08 | Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... | - |
| Prothrombin | Ki | = | 8400.0 | nM | 5.08 | Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... | - |
Data from ChEMBL 36 via Core Engine