Compound Detail
CHEMBL317271
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N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL317271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPXYCOTYQCAIOD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
3.26
ALogP
5
HBA
3
HBD
136.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin II CHEMBL4472 | Ki | 7.14 | 7.14 | 72.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.99 | 4.99 | 10200.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.44 | 4.44 | 36000.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin II | Ki | = | 72.0 | nM | 7.14 | Inhibitory activity against trypsin | 9301673 |
| Plasminogen | Ki | = | 10200.0 | nM | 4.99 | Inhibitory activity against plasmin | 9301673 |
| Prothrombin | Ki | = | 36000.0 | nM | 4.44 | Inhibitory activity against thrombin | 9301673 |
| Coagulation factor X | Ki | = | 58000.0 | nM | 4.24 | Inhibitory activity against coagulation factor X. | 9301673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301673 | 10.1021/jm960668h | Prothrombin | 1 |
| 9301673 | 10.1021/jm960668h | Coagulation factor X | 1 |
| 9301673 | 10.1021/jm960668h | Plasminogen | 1 |
| 9301673 | 10.1021/jm960668h | Trypsin II | 1 |
Data from ChEMBL 36 via Core Engine