Compound Detail
CHEMBL356216
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CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
Basic Information
| ChEMBL ID | CHEMBL356216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBOHPZBQBYFWDK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
2.89
ALogP
6
HBA
3
HBD
150.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 26.0 | nM | 7.58 | Inhibitory activity against bovine thrombin expressed as dissociation constant | 9876114 |
| Serine protease 1 | Ki | = | 74.0 | nM | 7.13 | Inhibitory activity against bovine trypsin expressed as dissociation constant | 9876114 |
| Coagulation factor X | Ki | = | 2300.0 | nM | 5.64 | Inhibitory activity against bovine coagulation factor X expressed as dissociatio... | 9876114 |
| Urokinase-type plasminogen activator | Ki | = | 40000.0 | nM | 4.4 | Inhibitory activity against human urokinase plasminogen activator expressed as d... | 9876114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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