Compound Detail
CHEMBL104731
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CC1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL104731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXVHWZWNOYBQDB-XMMPIXPASA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
3.27
ALogP
4
HBA
3
HBD
116.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.62
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.62 | 6.2333 | 240.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 2.5 | nM | 8.6 | Inhibitory activity against thrombin. | 9301673 |
| ADMET | IC50 | = | 240.0 | nM | 6.62 | Concentration for doubling of thrombin time | 9301673 |
| ADMET | IC50 | = | 700.0 | nM | 6.16 | Concentration for doubling of partial thromboplastin time | 9301673 |
| ADMET | IC50 | = | 1200.0 | nM | 5.92 | Concentration for doubling of prothrombin time | 9301673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301673 | 10.1021/jm960668h | ADMET | 3 |
| 9301673 | 10.1021/jm960668h | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine