Compound Detail
CHEMBL115643
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Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CC[C@H](N)CC1
Basic Information
| ChEMBL ID | CHEMBL115643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXHLOSIMIREONN-UAPYVXQJSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
1.73
ALogP
6
HBA
3
HBD
123.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.34 | 8.34 | 4.6 | 3 |
| Serine protease 1 CHEMBL209 | Ki | 5.52 | 5.52 | 3000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 4.6 | nM | 8.34 | Binding affinity against human thrombin | - |
| Prothrombin | Ki | = | 4.6 | nM | 8.34 | Inhibitory constant evaluated against thrombin (Factor IIa) | 14505652 |
| Prothrombin | Ki | = | 4.6 | nM | 8.34 | Binding affinity to thrombin | 16257203 |
| Serine protease 1 | Ki | = | 3000.0 | nM | 5.52 | Binding affinity against human trypsin | - |
| Serine protease 1 | Ki | = | 3000.0 | nM | 5.52 | Inhibitory constant evaluated against trypsin | 14505652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00257-6 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00257-6 | Serine protease 1 | 1 |
| 14505652 | 10.1016/s0960-894x(03)00732-7 | Prothrombin | 1 |
| 14505652 | 10.1016/s0960-894x(03)00732-7 | Serine protease 1 | 1 |
| 16257203 | 10.1016/j.bmcl.2005.09.083 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine