Compound Detail
CHEMBL165909
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CNC(=N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL165909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUHFJIQKRJVGEH-VWLOTQADSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
3.68
ALogP
4
HBA
3
HBD
102.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.34 | 7.34 | 45.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 45.5 | nM | 7.34 | Inhibitory effect against bovine thrombin | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00115-7 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00115-7 | Serine protease 1 | 1 |
| - | 10.1016/S0960-894X(97)00115-7 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine