Compound Detail
CHEMBL336844
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CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
Basic Information
| ChEMBL ID | CHEMBL336844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFHANJZAFYUYQQ-UHFFFAOYSA-N |
8
Targets
8
Activities
2
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 7 meas. best 6.24
IC50 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL3656 | Ki | 6.24 | 6.24 | 580.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.19 | 6.19 | 640.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| Tryptase gamma CHEMBL4955 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.32 | 4.32 | 48000.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 580.0 | nM | 6.24 | Inhibitory activity against Coagulation factor X | 9784099 |
| Coagulation factor X | Ki | = | 640.0 | nM | 6.19 | Inhibitory activity against Coagulation factor X | 9784099 |
| Plasma kallikrein | Ki | = | 12000.0 | nM | 4.92 | Inhibitory activity against plasma kallikrein | 9784099 |
| Trypsin II | Ki | = | 13000.0 | nM | 4.89 | Inhibitory activity against Trypsin. | 9784099 |
| Prothrombin | Ki | = | 15000.0 | nM | 4.82 | Inhibitory activity against Thrombin. | 9784099 |
| Tryptase gamma | IC50 | = | 21000.0 | nM | 4.68 | Inhibitory concentration against Tryptase. | 9784099 |
| Vitamin K-dependent protein C | Ki | = | 48000.0 | nM | 4.32 | Inhibitory activity against the anticoagulant Activated protein C | 9784099 |
| Plasminogen | Ki | = | 52000.0 | nM | 4.28 | Inhibitory activity against Plasmin. | 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