Compound Detail
CHEMBL358835
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CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C(=N)N)c2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL358835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLJCFXPKCSWCGG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
4.64
ALogP
6
HBA
3
HBD
130.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2095204 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Prothrombin CHEMBL204 | Ki | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
| T1/2 | 3.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | Ki | = | 3.4 | nM | 8.47 | In vitro activity against human trypsin. | 11170646 |
| Prothrombin | Ki | = | 50.0 | nM | 7.3 | In vitro activity against human thrombin. | 11170646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170646 | 10.1021/jm000409z | Canis familiaris | 3 |
| 11170646 | 10.1021/jm000409z | Coagulation factor X | 1 |
| 11170646 | 10.1021/jm000409z | Prothrombin | 1 |
| 11170646 | 10.1021/jm000409z | Trypsin | 1 |
| 11170646 | 10.1021/jm000409z | ADMET | 1 |
| 11170646 | 10.1021/jm000409z | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine