Compound Detail
CHEMBL148317
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CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL148317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAQGLVFLWHWSKW-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
677.9
MW (Da)
5.34
ALogP
7
HBA
3
HBD
148.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 6.02 | 6.02 | 950.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 200.0 | nM | 6.7 | Inhibitory activity against bovine trypsin expressed as dissociation constant | 9876114 |
| Tissue-type plasminogen activator | Ki | = | 950.0 | nM | 6.02 | Inhibitory activity against human tissue-type plasminogen activator expressed as... | 9876114 |
| Prothrombin | Ki | = | 1100.0 | nM | 5.96 | Inhibitory activity against bovine thrombin expressed as dissociation constant | 9876114 |
| Urokinase-type plasminogen activator | Ki | = | 1400.0 | nM | 5.85 | Inhibitory activity against human urokinase plasminogen activator expressed as d... | 9876114 |
| Coagulation factor X | Ki | = | 2700.0 | nM | 5.57 | Inhibitory activity against bovine coagulation factor X expressed as dissociatio... | 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 | Tissue-type plasminogen activator | 1 |
| 9876114 | 10.1021/jm981068g | Urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine