Compound Detail
CHEMBL319035
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CC1(C)C2CCC1(CCS(=O)(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2
Basic Information
| ChEMBL ID | CHEMBL319035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNPJLUMJGJWVKP-QLSBTUPBSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
581.8
MW (Da)
0.69
ALogP
7
HBA
3
HBD
170.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.48 | 4.48 | 33000.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 4.31 | 4.31 | 49000.0 | 1 |
| Coagulation factor XII CHEMBL2821 | Ki | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 12.0 | nM | 7.92 | Inhibitory activity against thrombin | 9301673 |
| Trypsin II | Ki | = | 220.0 | nM | 6.66 | Inhibitory activity against trypsin | 9301673 |
| Coagulation factor X | Ki | = | 1100.0 | nM | 5.96 | Inhibitory activity against coagulation factor X. | 9301673 |
| Plasminogen | Ki | = | 14000.0 | nM | 4.85 | Inhibitory activity against Plasmin. | 9301673 |
| Tissue-type plasminogen activator | Ki | = | 20000.0 | nM | 4.7 | Inhibitory activity against single-chain tissue-type plasminogen activator (sc-t... | 9301673 |
| Plasma kallikrein | Ki | = | 22000.0 | nM | 4.66 | Inhibitory activity against Kallikrein (PK) | 9301673 |
| Vitamin K-dependent protein C | Ki | = | 33000.0 | nM | 4.48 | Inhibitory activity against Activated protein C | 9301673 |
| Urokinase-type plasminogen activator | Ki | = | 49000.0 | nM | 4.31 | Inhibitory activity against UK. | 9301673 |
| Coagulation factor XII | Ki | = | 55000.0 | nM | 4.26 | Inhibitory activity against Coagulation factor XII | 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 | 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