Compound Detail
CHEMBL107282
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N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL107282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVQXGJDWUSQUPO-XMMPIXPASA-N |
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
1.15
ALogP
6
HBA
4
HBD
139.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 7.43
IC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.85 | 6.3533 | 140.0 | 3 |
| Trypsin II CHEMBL4472 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 37.0 | nM | 7.43 | Inhibitory activity against thrombin | 9301673 |
| ADMET | IC50 | = | 140.0 | nM | 6.85 | Concentration for doubling of thrombin time | 9301673 |
| ADMET | IC50 | = | 560.0 | nM | 6.25 | Concentration for doubling of partial thromboplastin time | 9301673 |
| Trypsin II | Ki | = | 600.0 | nM | 6.22 | Inhibitory activity against trypsin | 9301673 |
| ADMET | IC50 | = | 1100.0 | nM | 5.96 | Concentration for doubling of prothrombin time | 9301673 |
| Plasminogen | Ki | = | 21000.0 | nM | 4.68 | Inhibitory activity against Plasmin. | 9301673 |
| Coagulation factor X | Ki | = | 22000.0 | nM | 4.66 | Inhibitory activity against coagulation factor X. | 9301673 |
| Plasma kallikrein | Ki | = | 27000.0 | nM | 4.57 | Inhibitory activity against Kallikrein (PK) | 9301673 |
| Vitamin K-dependent protein C | Ki | = | 39000.0 | nM | 4.41 | Inhibitory activity against Activated protein C | 9301673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301673 | 10.1021/jm960668h | ADMET | 3 |
| 9301673 | 10.1021/jm960668h | Prothrombin | 1 |
| 9301673 | 10.1021/jm960668h | Coagulation factor X | 1 |
| 9301673 | 10.1021/jm960668h | Coagulation factor XII | 1 |
| 9301673 | 10.1021/jm960668h | Vitamin K-dependent protein C | 1 |
| 9301673 | 10.1021/jm960668h | Plasma kallikrein | 1 |
| 9301673 | 10.1021/jm960668h | Kallikrein-1 | 1 |
| 9301673 | 10.1021/jm960668h | Plasminogen | 1 |
| 9301673 | 10.1021/jm960668h | Urokinase-type plasminogen activator | 1 |
| 9301673 | 10.1021/jm960668h | Tissue-type plasminogen activator | 1 |
| 9301673 | 10.1021/jm960668h | Trypsin II | 1 |
Data from ChEMBL 36 via Core Engine