Compound Detail
CHEMBL84454
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CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1F)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL84454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXDSUUZDJGTOTC-DEOSSOPVSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
2.78
ALogP
5
HBA
4
HBD
128.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 704.91 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1030.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.5 | nM | 9.3 | Inhibitory constant against human thrombin was determined in vitro. | 10498193 |
| Serine protease 1 | Ki | = | 3000.0 | nM | 5.52 | Inhibitory constant against bovine trypsin was determined in vitro. | 10498193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498193 | 10.1016/s0960-894x(99)00412-6 | Rattus norvegicus | 2 |
| 10498193 | 10.1016/s0960-894x(99)00412-6 | Prothrombin | 1 |
| 10498193 | 10.1016/s0960-894x(99)00412-6 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine