Compound Detail
CHEMBL320233
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CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3cccc(OC4CCCC4)c3)cc3ccc(C(=N)N)cc23)co1
Basic Information
| ChEMBL ID | CHEMBL320233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONSBFNASIDWXPA-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
5.75
ALogP
6
HBA
3
HBD
135.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.21 | 6.21 | 610.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | Ki | = | 2.1 | nM | 8.68 | Binding affinity towards Urokinase-type plasminogen activator (urokinase) | 15149645 |
| Serine protease 1 | Ki | = | 3.0 | nM | 8.52 | Binding affinity against trypsin | 15149645 |
| Plasminogen | Ki | = | 38.0 | nM | 7.42 | Binding affinity against plasmin | 15149645 |
| Kallikrein-1 | Ki | = | 70.0 | nM | 7.16 | Binding affinity towards P-kallikrein | 15149645 |
| Prothrombin | Ki | = | 610.0 | nM | 6.21 | Binding affinity against thrombin | 15149645 |
| Tissue-type plasminogen activator | Ki | = | 1600.0 | nM | 5.8 | Binding affinity towards tissue type plasminogen activator | 15149645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15149645 | 10.1016/s0960-894x(04)00530-x | Urokinase-type plasminogen activator | 1 |
| 15149645 | 10.1016/s0960-894x(04)00530-x | Kallikrein-1 | 1 |
| 15149645 | 10.1016/s0960-894x(04)00530-x | Tissue-type plasminogen activator | 1 |
| 15149645 | 10.1016/s0960-894x(04)00530-x | Serine protease 1 | 1 |
| 15149645 | 10.1016/s0960-894x(04)00530-x | Plasminogen | 1 |
| 15149645 | 10.1016/s0960-894x(04)00530-x | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine