Compound Detail
CHEMBL137311
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CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
Basic Information
| ChEMBL ID | CHEMBL137311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUBBHZIMNINHAR-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
0.79
ALogP
7
HBA
6
HBD
175.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 6.35 | 6.35 | 450.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.15 | 5.15 | 7100.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 450.0 | nM | 6.35 | Inhibitory activity against Thrombin. | 9784099 |
| Coagulation factor X | Ki | = | 4200.0 | nM | 5.38 | Inhibitory activity against Coagulation factor X | 9784099 |
| Coagulation factor X | Ki | = | 7100.0 | nM | 5.15 | Inhibitory activity against Coagulation factor X | 9784099 |
| Trypsin II | Ki | = | 19000.0 | nM | 4.72 | Inhibitory activity against Trypsin. | 9784099 |
| Plasma kallikrein | Ki | = | 29000.0 | nM | 4.54 | Inhibitory activity against plasma kallikrein | 9784099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9784099 | 10.1021/jm980227t | Coagulation factor X | 2 |
| 9784099 | 10.1021/jm980227t | Prothrombin | 1 |
| 9784099 | 10.1021/jm980227t | Vitamin K-dependent protein C | 1 |
| 9784099 | 10.1021/jm980227t | Plasma kallikrein | 1 |
| 9784099 | 10.1021/jm980227t | Plasminogen | 1 |
| 9784099 | 10.1021/jm980227t | Urokinase-type plasminogen activator | 1 |
| 9784099 | 10.1021/jm980227t | Unchecked | 1 |
| 9784099 | 10.1021/jm980227t | Trypsin II | 1 |
| 9784099 | 10.1021/jm980227t | Tryptase gamma | 1 |
Data from ChEMBL 36 via Core Engine