Compound Detail
CHEMBL331943
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COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL331943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQYYTNCSSDRJHZ-IBGZPJMESA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
2.62
ALogP
6
HBA
2
HBD
116.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.15 | 8.15 | 7.0 | 2 |
| Coagulation factor X CHEMBL3656 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 6.28 | 6.28 | 530.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 7.0 | nM | 8.15 | Compound was evaluated for the inhibition of human Coagulation factor Xa | 10479288 |
| Coagulation factor X | Ki | = | 7.0 | nM | 8.15 | In vitro evaluation of inhibitory activity against Coagulation factor X in proth... | 10498204 |
| Coagulation factor X | Ki | = | 7.0 | nM | 8.15 | Inhibition of factor 10a | 20503967 |
| Trypsin II | Ki | = | 530.0 | nM | 6.28 | Inhibitory activity against bovine pancreatic trypsin | 10479288 |
| Prothrombin | Ki | = | 1000.0 | nM | 6.0 | Compound was evaluated for the inhibition of thrombin. | 10479288 |
| Vitamin K-dependent protein C | Ki | = | 2400.0 | nM | 5.62 | Compound was evaluated for the inhibition of activated protein C (aPC) | 10479288 |
| Plasminogen | Ki | = | 4400.0 | nM | 5.36 | Compound was evaluated for the inhibition of plasmin | 10479288 |
| Tissue-type plasminogen activator | Ki | = | 8600.0 | nM | 5.07 | Compound was evaluated for the inhibition of Tissue type plasminogen activator (... | 10479288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479288 | 10.1021/jm990040h | Prothrombin | 2 |
| 10479288 | 10.1021/jm990040h | Trypsin II | 2 |
| 10479288 | 10.1021/jm990040h | Vitamin K-dependent protein C | 2 |
| 10479288 | 10.1021/jm990040h | Plasminogen | 2 |
| 10479288 | 10.1021/jm990040h | Tissue-type plasminogen activator | 2 |
| 24900446 | 10.1021/ml200291e | Kallikrein-6 | 1 |
| 10479288 | 10.1021/jm990040h | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 10498204 | 10.1016/s0960-894x(99)00421-7 | ADMET | 1 |
| 10498204 | 10.1016/s0960-894x(99)00421-7 | Coagulation factor X | 1 |
| 10479289 | 10.1021/jm990041+ | Tissue-type plasminogen activator | 1 |
| 10479289 | 10.1021/jm990041+ | Plasminogen | 1 |
| 10479289 | 10.1021/jm990041+ | Vitamin K-dependent protein C | 1 |
| 10479289 | 10.1021/jm990041+ | Serine protease 1 | 1 |
| 10479289 | 10.1021/jm990041+ | Prothrombin | 1 |
| 10479289 | 10.1021/jm990041+ | ADMET | 1 |
| 10479289 | 10.1021/jm990041+ | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine