Compound Detail
CHEMBL106079
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CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
Basic Information
| ChEMBL ID | CHEMBL106079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORVQAEPSSZSIJP-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
554.8
MW (Da)
5.49
ALogP
4
HBA
3
HBD
116.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.12 | 7.12 | 75.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.16 | 6.16 | 690.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 6.16 | 6.16 | 690.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.7 | 5.7 | 2000.0 | 2 |
| Coagulation factor X CHEMBL3656 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 75.0 | nM | 7.12 | Inhibitory activity against bovine thrombin expressed as dissociation constant | 9876114 |
| Trypsin II | Ki | = | 690.0 | nM | 6.16 | Tested for inhibition of trypsin | 10560742 |
| Serine protease 1 | Ki | = | 690.0 | nM | 6.16 | Inhibitory activity against bovine trypsin expressed as dissociation constant | 9876114 |
| Urokinase-type plasminogen activator | Ki | = | 2000.0 | nM | 5.7 | Tested for inhibition of plasminogen activator urokinase (microPa) | 10560742 |
| Coagulation factor X | Ki | = | 2000.0 | nM | 5.7 | Inhibitory activity against bovine coagulation factor X expressed as dissociatio... | 9876114 |
| Urokinase-type plasminogen activator | Ki | = | 2000.0 | nM | 5.7 | Inhibitory activity against human urokinase plasminogen activator expressed as d... | 9876114 |
| Plasminogen | Ki | = | 4000.0 | nM | 5.4 | Tested for inhibition of plasmin | 10560742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10560742 | 10.1016/s0960-894x(99)00541-7 | Urokinase-type plasminogen activator | 1 |
| 10560742 | 10.1016/s0960-894x(99)00541-7 | Plasminogen | 1 |
| 10560742 | 10.1016/s0960-894x(99)00541-7 | Trypsin II | 1 |
| 9876114 | 10.1021/jm981068g | Serine protease 1 | 1 |
| 9876114 | 10.1021/jm981068g | Coagulation factor X | 1 |
| 9876114 | 10.1021/jm981068g | Prothrombin | 1 |
| 9876114 | 10.1021/jm981068g | Urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine