Compound Detail
CHEMBL422351
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Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1
Basic Information
| ChEMBL ID | CHEMBL422351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUWOWSNMEUHYIY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
4.10
ALogP
6
HBA
2
HBD
107.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL5062 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.32 | 6.32 | 480.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 73.0 | % | Canis lupus familiaris |
| T1/2 | 1.9 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.2 | nM | 8.92 | In vitro activity against rabbit FXa. | 11170646 |
| Trypsin | Ki | = | 130.0 | nM | 6.89 | In vitro activity against human trypsin. | 11170646 |
| Coagulation factor X | Ki | = | 480.0 | nM | 6.32 | Binding affinity against human coagulation factor X | 11170646 |
| Prothrombin | Ki | = | 14000.0 | nM | 4.85 | 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 | Homo sapiens | 3 |
| 11170646 | 10.1021/jm000409z | Coagulation factor X | 2 |
| 11170646 | 10.1021/jm000409z | Prothrombin | 1 |
| 11170646 | 10.1021/jm000409z | Trypsin | 1 |
| 11170646 | 10.1021/jm000409z | ADMET | 1 |
| 11170646 | 10.1021/jm000409z | Oryctolagus cuniculus | 1 |
| 21413808 | 10.1021/jm1013693 | Caco-2 | 1 |
| 29400967 | 10.1021/acs.jmedchem.7b01788 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine